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M  END
> <PUBCHEM_COMPOUND_CID>
16134409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
4220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
29

> <PUBCHEM_CACTVS_HBOND_DONOR>
23

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
48

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAWLFiwA0YMGDAAAAAFjB/AAAHgAQCAAADXzxngc/3vfJlgCoA7X3fAKCiC21MqAJ2aH+fNiff/bG/b+2cWhv9hPf+aff//7O4QADAAAaAADCAAYQADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxo-ethyl] 5-[[(5R)-6-[[(1S)-1-[[(1S)-1-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxo-hexyl]amino]-5-oxo-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2-amino-2-oxoethyl)amino]-oxomethyl]-1-pyrrolidinyl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-2-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]propyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid [2-[(2S,4S)-4-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(2<I>S</I>,4<I>S</I>)-4-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1<I>H</I>-tetracen-2-yl]-2-oxoethyl] 5-[[(5<I>R</I>)-6-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2<I>S</I>)-2-[[(2<I>S</I>)-3-hydroxy-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-3-(1<I>H</I>-imidazol-5-yl)-2-[[(2<I>S</I>)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate

> <PUBCHEM_IUPAC_NAME>
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-7-methoxy-2,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracen-2-yl]-2-oxidanylidene-ethyl] 5-[[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-6-oxidanylidene-hexyl]amino]-5-oxidanylidene-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[(5R)-6-[[(1S)-1-[[(1S)-1-[(2S)-2-[(2-amino-2-keto-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-ketoprolyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-keto-hexyl]amino]-5-keto-valeric acid [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-6,11-diketo-7-methoxy-3,4-dihydro-1H-tetracen-2-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C91H117N19O26/c1-44(2)31-58(83(125)104-57(17-11-29-98-90(94)95)89(131)110-30-12-18-63(110)88(130)100-40-67(93)114)105-81(123)55(16-7-8-28-97-68(115)20-10-21-70(117)134-42-66(113)91(132)36-52-73(65(37-91)136-71-35-53(92)76(118)45(3)135-71)80(122)75-74(78(52)120)77(119)51-14-9-19-64(133-4)72(51)79(75)121)103-84(126)59(32-46-22-24-49(112)25-23-46)106-87(129)62(41-111)109-85(127)60(33-47-38-99-54-15-6-5-13-50(47)54)107-86(128)61(34-48-39-96-43-101-48)108-82(124)56-26-27-69(116)102-56/h5-6,9,13-15,19,22-25,38-39,43-45,53,55-63,65,71,76,99,111-112,118,120,122,132H,7-8,10-12,16-18,20-21,26-37,40-42,92H2,1-4H3,(H2,93,114)(H,96,101)(H,97,115)(H,100,130)(H,102,116)(H,103,126)(H,104,125)(H,105,123)(H,106,129)(H,107,128)(H,108,124)(H,109,127)(H4,94,95,98)/t45-,53-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,71-,76+,91-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OOUACICUAVTCEC-LZHWUUGESA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
1891.84171491

> <PUBCHEM_MOLECULAR_FORMULA>
C91H117N19O26

> <PUBCHEM_MOLECULAR_WEIGHT>
1893.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCCC(=O)NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NCC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CO)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCCC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N6CCC[C@H]6C(=O)NCC(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)O)N)O

> <PUBCHEM_CACTVS_TPSA>
713

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1891.84171491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
136

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
994

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
47  1  6
52  1  5
106  112  8
106  113  8
110  119  5
112  124  8
113  125  8
120  126  8
120  128  8
124  127  8
125  127  8
126  129  8
126  131  8
129  132  8
130  133  8
131  134  8
132  135  8
134  135  8
54  27  6
78  29  6
46  3  6
84  31  5
92  34  6
104  37  6
108  39  5
55  4  6
109  40  6
114  42  5
43  128  8
43  129  8
44  130  8
44  136  8
45  133  8
45  136  8
50  51  8
50  58  8
51  59  8
56  63  6
58  60  8
59  61  8
60  61  8
66  67  8
66  68  8
67  70  8
68  74  8
69  79  6
70  75  8
74  75  8

$$$$
