4-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(4-carboxyphenyl)carbonyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]benzoic acid

Systemtic Name: 4-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(4-carboxyphenyl)carbonyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]benzoic acid Openeye Name: 4-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(4-carboxybenzoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]benzoic acid CAS Name: 4-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-[(4-carboxyphenyl)-oxomethoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxy-oxomethyl]benzoic acid IUPAC Name: 4-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(4-carboxybenzoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]benzoic acid Traditional Name: 4-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(4-carboxybenzoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]benzoic acid Formula: C46H56O8 MolecularWeight: 736.93204

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2CCC3(C(C2(CCC1OC(=O)C4=CC=C(C=C4)C(=O)O)C)C=CC5=C6CC(CCC6(CCC53C)C)(C)COC(=O)C7=CC=C(C=C7)C(=O)O)C)C

Isomeric SMILES

C[C@]12CC[C@](CC1=C3C=C[C@@H]4[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)C(=O)O)C)(C)COC(=O)C7=CC=C(C=C7)C(=O)O

InChI

InChI=1S/C46H56O8/c1-41(2)34-18-21-46(7)35(44(34,5)20-19-36(41)54-40(52)31-14-10-29(11-15-31)38(49)50)17-16-32-33-26-42(3,22-23-43(33,4)24-25-45(32,46)6)27-53-39(51)30-12-8-28(9-13-30)37(47)48/h8-17,34-36H,18-27H2,1-7H3,(H,47,48)(H,49,50)/t34-,35+,36-,42-,43+,44-,45+,46+/m0/s1