(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-8-[[(2S)-1,5-dimethoxy-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-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-carboxylic acid

Systemtic Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-8-[[(2S)-1,5-dimethoxy-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-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-carboxylic acid Openeye Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetoxy-1-isopropenyl-8-[[(1S)-4-methoxy-1-methoxycarbonyl-4-oxo-butyl]carbamoyl]-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CAS Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-8-[[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]amino]-oxomethyl]-5a,5b,8,11a-tetramethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid IUPAC Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-8-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-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-carboxylic acid Traditional Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetoxy-8-[[(1S)-1-carbomethoxy-4-keto-4-methoxy-butyl]carbamoyl]-1-isopropenyl-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid Formula: C39H59NO9 MolecularWeight: 685.88706

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)NC(CCC(=O)OC)C(=O)OC)OC(=O)C)C)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(=O)N[C@@H](CCC(=O)OC)C(=O)OC)OC(=O)C)C)C(=O)O

InChI

InChI=1S/C39H59NO9/c1-22(2)24-14-19-39(34(45)46)21-20-36(5)25(31(24)39)10-12-27-35(4)17-16-29(49-23(3)41)38(7,28(35)15-18-37(27,36)6)33(44)40-26(32(43)48-9)11-13-30(42)47-8/h24-29,31H,1,10-21H2,2-9H3,(H,40,44)(H,45,46)/t24-,25+,26-,27+,28+,29+,31+,35+,36+,37+,38-,39-/m0/s1