(1S,5aR,5bR,7aR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-9-(4-phenylphenyl)carbonyloxy-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Systemtic Name: (1S,5aR,5bR,7aR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-9-(4-phenylphenyl)carbonyloxy-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid Openeye Name: (1S,5aR,5bR,7aR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-9-(4-phenylbenzoyl)oxy-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CAS Name: (1S,5aR,5bR,7aR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-9-[oxo-(4-phenylphenyl)methoxy]-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid IUPAC Name: (1S,5aR,5bR,7aR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-9-(4-phenylbenzoyl)oxy-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid Traditional Name: (1S,5aR,5bR,7aR,9S,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-9-(4-phenylbenzoyl)oxy-1-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid Formula: C43H56O4 MolecularWeight: 636.90234

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Descriptors Computed from Structure

Canonical SMILES:

CC=CC1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C6=CC=C(C=C6)C7=CC=CC=C7)C)C(=O)O

Isomeric SMILES

C/C=C/[C@@H]1CCC2(C1[C@H]3CCC4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C6=CC=C(C=C6)C7=CC=CC=C7)C)C(=O)O

InChI

InChI=1S/C43H56O4/c1-7-11-30-20-25-43(38(45)46)27-26-41(5)32(36(30)43)18-19-34-40(4)23-22-35(39(2,3)33(40)21-24-42(34,41)6)47-37(44)31-16-14-29(15-17-31)28-12-9-8-10-13-28/h7-17,30,32-36H,18-27H2,1-6H3,(H,45,46)/b11-7+/t30-,32-,33+,34?,35+,36?,40+,41-,42-,43?/m1/s1