13505246
  -OEChem-06282408372D

 68 71  0     1  0  0  0  0  0999 V2000
    7.9506   -3.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.5226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.5294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.2821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.5710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.5641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -3.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -3.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    3.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 61  1  0  0  0  0
 24  2  1  1  0  0  0
  2 65  1  0  0  0  0
  3 28  1  0  0  0  0
  3 68  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  6  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  6  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13505246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-4-[(3<I>S</I>,7<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RUDATBOHQWOJDD-ROKSHQGPSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
392.29265975

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.29265975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  32  6
11  21  3
24  2  5
20  26  6
5  29  6
6  19  5
7  30  5
8  31  6
9  22  5

$$$$
