(1R,5aR,5bR,10Z,11aR)-10-[(3-iodanylphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxidanylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Systemtic Name: (1R,5aR,5bR,10Z,11aR)-10-[(3-iodanylphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxidanylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid Openeye Name: (1R,5aR,5bR,10Z,11aR)-10-[(3-iodophenyl)methylene]-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid CAS Name: (1R,5aR,5bR,10Z,11aR)-10-[(3-iodophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-9-oxo-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid IUPAC Name: (1R,5aR,5bR,10Z,11aR)-10-[(3-iodophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid Traditional Name: (1R,5aR,5bR,10Z,11aR)-10-(3-iodobenzylidene)-1-isopropenyl-9-keto-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid Formula: C37H49IO3 MolecularWeight: 668.68763

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(=CC6=CC(=CC=C6)I)C(=O)C5(C)C)C)C)C(=O)O

Isomeric SMILES

CC(=C)[C@@H]1CCC2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C/C(=C/C6=CC(=CC=C6)I)/C(=O)C5(C)C)C)C)C(=O)O

InChI

InChI=1S/C37H49IO3/c1-22(2)26-13-16-37(32(40)41)18-17-35(6)27(30(26)37)11-12-29-34(5)21-24(19-23-9-8-10-25(38)20-23)31(39)33(3,4)28(34)14-15-36(29,35)7/h8-10,19-20,26-30H,1,11-18,21H2,2-7H3,(H,40,41)/b24-19-/t26-,27?,28?,29?,30?,34-,35+,36+,37?/m0/s1