4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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-9-yl]oxy]-2,2-dimethyl-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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-9-yl]oxy]-2,2-dimethyl-4-oxidanylidene-butanoic acid Openeye Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid CAS Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid IUPAC Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid Traditional Name: 4-[[(1R,3aS,5aR,5bR,9S,11aR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-methylol-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-keto-2,2-dimethyl-butyric acid Formula: C36H58O5 MolecularWeight: 570.84272

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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)CO

Isomeric SMILES

CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)CO

InChI

InChI=1S/C36H58O5/c1-22(2)23-12-17-36(21-37)19-18-34(8)24(29(23)36)10-11-26-33(7)15-14-27(41-28(38)20-31(3,4)30(39)40)32(5,6)25(33)13-16-35(26,34)9/h23-27,29,37H,1,10-21H2,2-9H3,(H,39,40)/t23-,24?,25?,26?,27-,29?,33-,34+,35+,36+/m0/s1