72941986
  -OEChem-06282408382D

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M  END
> <PUBCHEM_COMPOUND_CID>
72941986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABgAAAACQAAAAHgAQCAAADXzhgAYCCALABgCIAiHSGAIAAAAgAAAACIHIAEgDBB4A4QAGUAAF9gCLIYP/6PyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-4-[[12-[[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxo-dodecyl]amino]-2-amino-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-4-[[12-[[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxo-7-(1-oxooctoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxododecyl]amino]-2-amino-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-4-[[12-[[(3<I>S</I>,3<I>a</I><I>R</I>,4<I>S</I>,6<I>S</I>,6<I>a</I><I>R</I>,7<I>S</I>,8<I>S</I>,9<I>b</I><I>S</I>)-6-acetyloxy-3,3<I>a</I>-dihydroxy-3,6,9-trimethyl-8-[(<I>Z</I>)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6<I>a</I>,7,8,9<I>b</I>-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxododecyl]amino]-2-amino-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-4-[[12-[[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxododecyl]amino]-2-amino-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-4-[[12-[[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxidanylidene-dodecyl]amino]-2-azanyl-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-4-[[12-[[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-7-caprylyloxy-3,3a-dihydroxy-2-keto-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-keto-dodecyl]amino]-2-amino-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H72N2O15/c1-8-10-11-17-20-24-35(52)60-39-37-36(29(4)38(39)61-42(55)28(3)9-2)40-46(58,45(7,57)43(56)62-40)32(27-44(37,6)63-30(5)49)59-34(51)23-21-18-15-13-12-14-16-19-22-25-48-33(50)26-31(47)41(53)54/h9,31-32,37-40,57-58H,8,10-27,47H2,1-7H3,(H,48,50)(H,53,54)/b28-9-/t31-,32-,37+,38-,39-,40-,44-,45+,46+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JFUXBZKLZFCZME-WFETZLHTSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
892.49326959

> <PUBCHEM_MOLECULAR_FORMULA>
C46H72N2O15

> <PUBCHEM_MOLECULAR_WEIGHT>
893.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)CC(C(=O)O)N)(C(C(=O)O3)(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)C[C@@H](C(=O)O)N)([C@](C(=O)O3)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
264

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
892.49326959

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
63

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
62  17  5
18  64  5
19  2  5
20  65  6
21  3  5
23  4  6
25  5  5
26  6  6
27  7  6

$$$$
