4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3,3-dimethyl-4-oxidanyl-4-oxidanylidene-butanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]carbonylamino]octanoylamino]benzoic acid

Systemtic Name: 4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3,3-dimethyl-4-oxidanyl-4-oxidanylidene-butanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]carbonylamino]octanoylamino]benzoic acid Openeye Name: 4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-3,3-dimethyl-4-oxo-butanoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]benzoic acid CAS Name: 4-[[8-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-3,3-dimethyl-1,4-dioxobutoxy)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-oxomethyl]amino]-1-oxooctyl]amino]benzoic acid IUPAC Name: 4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-3,3-dimethyl-4-oxobutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]benzoic acid Traditional Name: 4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-4-keto-3,3-dimethyl-butanoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]benzoic acid Formula: C51H76N2O8 MolecularWeight: 845.15774

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)NCCCCCCCC(=O)NC6=CC=C(C=C6)C(=O)O

Isomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)NCCCCCCCC(=O)NC6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C51H76N2O8/c1-32(2)35-22-27-51(44(58)52-30-14-12-10-11-13-15-40(54)53-34-18-16-33(17-19-34)43(56)57)29-28-49(8)36(42(35)51)20-21-38-48(7)25-24-39(61-41(55)31-46(3,4)45(59)60)47(5,6)37(48)23-26-50(38,49)9/h16-19,35-39,42H,1,10-15,20-31H2,2-9H3,(H,52,58)(H,53,54)(H,56,57)(H,59,60)/t35-,36+,37-,38+,39-,42+,48-,49+,50+,51-/m0/s1