(2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,11a-tetramethyl-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]chrysen-8-yl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,11a-tetramethyl-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]chrysen-8-yl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-carboxy-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-carbonyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-carboxy-9-hydroxy-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]chrysen-8-yl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-carboxy-9-hydroxy-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-carbonyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-carboxy-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-carbonyl]amino]glutaric acid Formula: C35H53NO8 MolecularWeight: 615.79722

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)NC(CCC(=O)O)C(=O)O)O)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)O)C(=O)O)O)C)C(=O)O

InChI

InChI=1S/C35H53NO8/c1-19(2)20-11-16-35(30(43)44)18-17-32(4)21(27(20)35)7-9-23-31(3)14-13-25(37)34(6,24(31)12-15-33(23,32)5)29(42)36-22(28(40)41)8-10-26(38)39/h20-25,27,37H,1,7-18H2,2-6H3,(H,36,42)(H,38,39)(H,40,41)(H,43,44)/t20-,21+,22-,23+,24+,25+,27+,31+,32+,33+,34-,35-/m0/s1