azane; 5-[4-[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[4,4-bis(3-carboxy-5-chloranyl-4-methoxy-phenyl)but-3-enylamino]-2-oxidanylidene-ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanoylamino]-1-(3-carboxy-5-chloranyl-4-methoxy-phenyl)but-1-enyl]-3-chloranyl-2-methoxy-benzoic acid

Systemtic Name: azane; 5-[4-[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[4,4-bis(3-carboxy-5-chloranyl-4-methoxy-phenyl)but-3-enylamino]-2-oxidanylidene-ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanoylamino]-1-(3-carboxy-5-chloranyl-4-methoxy-phenyl)but-1-enyl]-3-chloranyl-2-methoxy-benzoic acid Openeye Name: ammonia; 5-[4-[[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[4,4-bis(3-carboxy-5-chloro-4-methoxy-phenyl)but-3-enylamino]-2-oxo-ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetyl]amino]-1-(3-carboxy-5-chloro-4-methoxy-phenyl)but-1-enyl]-3-chloro-2-methoxy-benzoic acid CAS Name: ammonia; 5-[4-[[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[4,4-bis(3-carboxy-5-chloro-4-methoxyphenyl)but-3-enylamino]-2-oxoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-oxoethyl]amino]-1-(3-carboxy-5-chloro-4-methoxyphenyl)but-1-enyl]-3-chloro-2-methoxybenzoic acid IUPAC Name: azane; 5-[4-[[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[4,4-bis(3-carboxy-5-chloro-4-methoxyphenyl)but-3-enylamino]-2-oxoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetyl]amino]-1-(3-carboxy-5-chloro-4-methoxyphenyl)but-1-enyl]-3-chloro-2-methoxybenzoic acid Traditional Name: ammonia; 5-[4-[[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[4,4-bis(3-carboxy-5-chloro-4-methoxy-phenyl)but-3-enylamino]-2-keto-ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetyl]amino]-1-(3-carboxy-5-chloro-4-methoxy-phenyl)but-1-enyl]-3-chloro-2-methoxy-benzoic acid Formula: C63H73Cl4N3O14 MolecularWeight: 1238.07742

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1CCC3C2CCC4(C3CCC4CC(=O)NCCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)CC(=O)NCCC=C(C7=CC(=C(C(=C7)Cl)OC)C(=O)O)C8=CC(=C(C(=C8)Cl)OC)C(=O)O.N

Isomeric SMILES

C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4CC(=O)NCCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)CC(=O)NCCC=C(C7=CC(=C(C(=C7)Cl)OC)C(=O)O)C8=CC(=C(C(=C8)Cl)OC)C(=O)O.N

InChI

InChI=1S/C63H70Cl4N2O14.H3N/c1-62-17-15-32(22-52(70)68-19-7-9-39(33-23-42(58(72)73)54(80-3)48(64)27-33)34-24-43(59(74)75)55(81-4)49(65)28-34)21-37(62)11-13-41-46-14-12-38(63(46,2)18-16-47(41)62)31-53(71)69-20-8-10-40(35-25-44(60(76)77)56(82-5)50(66)29-35)36-26-45(61(78)79)57(83-6)51(67)30-36;/h9-10,23-30,32,37-38,41,46-47H,7-8,11-22,31H2,1-6H3,(H,68,70)(H,69,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79);1H3/t32-,37-,38+,41-,46-,47-,62-,63+;/m0./s1