azane; 5-[3-[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[3,3-bis(3-carboxy-5-chloranyl-4-methoxy-phenyl)prop-2-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)prop-1-enyl]-3-chloranyl-2-methoxy-benzoic acid

Systemtic Name: azane; 5-[3-[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[3,3-bis(3-carboxy-5-chloranyl-4-methoxy-phenyl)prop-2-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)prop-1-enyl]-3-chloranyl-2-methoxy-benzoic acid Openeye Name: ammonia; 5-[3-[[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[3,3-bis(3-carboxy-5-chloro-4-methoxy-phenyl)allylamino]-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)prop-1-enyl]-3-chloro-2-methoxy-benzoic acid CAS Name: ammonia; 5-[3-[[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[3,3-bis(3-carboxy-5-chloro-4-methoxyphenyl)prop-2-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)prop-1-enyl]-3-chloro-2-methoxybenzoic acid IUPAC Name: azane; 5-[3-[[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[3,3-bis(3-carboxy-5-chloro-4-methoxyphenyl)prop-2-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)prop-1-enyl]-3-chloro-2-methoxybenzoic acid Traditional Name: ammonia; 5-[3-[[2-[(3S,5S,8S,9S,10S,13R,14S,17R)-17-[2-[3,3-bis(3-carboxy-5-chloro-4-methoxy-phenyl)allylamino]-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)prop-1-enyl]-3-chloro-2-methoxy-benzoic acid Formula: C61H69Cl4N3O14 MolecularWeight: 1210.02426

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1CCC3C2CCC4(C3CCC4CC(=O)NCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)CC(=O)NCC=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)NCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)CC(=O)NCC=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/C61H66Cl4N2O14.H3N/c1-60-15-11-30(20-50(68)66-17-13-37(31-21-40(56(70)71)52(78-3)46(62)25-31)32-22-41(57(72)73)53(79-4)47(63)26-32)19-35(60)7-9-39-44-10-8-36(61(44,2)16-12-45(39)60)29-51(69)67-18-14-38(33-23-42(58(74)75)54(80-5)48(64)27-33)34-24-43(59(76)77)55(81-6)49(65)28-34;/h13-14,21-28,30,35-36,39,44-45H,7-12,15-20,29H2,1-6H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77);1H3/t30-,35-,36+,39-,44-,45-,60-,61+;/m0./s1