(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]-9-oxidanyl-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-8-carboxylic acid

Systemtic Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-3a-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]-9-oxidanyl-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-8-carboxylic acid Openeye Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]carbamoyl]-9-hydroxy-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-8-carboxylic acid CAS Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a-[[[(2S)-1-hydroxy-4-(methylthio)-1-oxobutan-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-8-carboxylic acid IUPAC Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxobutan-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-8-carboxylic acid Traditional Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-[[(1S)-1-carboxy-3-(methylthio)propyl]carbamoyl]-9-hydroxy-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-8-carboxylic acid Formula: C35H55NO6S MolecularWeight: 617.8793

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C35H55NO6S/c1-20(2)21-10-16-35(29(40)36-23(28(38)39)13-19-43-7)18-17-32(4)22(27(21)35)8-9-24-31(3)14-12-26(37)34(6,30(41)42)25(31)11-15-33(24,32)5/h21-27,37H,1,8-19H2,2-7H3,(H,36,40)(H,38,39)(H,41,42)/t21-,22+,23-,24+,25+,26+,27+,31+,32+,33+,34-,35-/m0/s1