(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(oxidanyl)-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Systemtic Name: (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(oxidanyl)-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid Openeye Name: (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CAS Name: (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-1-oxo-3-phenylprop-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid IUPAC Name: (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid Traditional Name: (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylacryloyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid Formula: C39H54O6 MolecularWeight: 618.84246

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1OC(=O)C=CC6=CC=CC=C6)C(=O)O)O)C)C)(C)C)O)C)C

Isomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H](C5)OC(=O)/C=C/C6=CC=CC=C6)(C)C)C(=O)O)O)C)C)(C)C)O

InChI

InChI=1S/C39H54O6/c1-34(2)21-26-25-14-15-28-36(5)19-18-29(40)35(3,4)27(36)17-20-37(28,6)38(25,7)22-30(41)39(26,33(43)44)23-31(34)45-32(42)16-13-24-11-9-8-10-12-24/h8-14,16,26-31,40-41H,15,17-23H2,1-7H3,(H,43,44)/b16-13+/t26-,27-,28+,29-,30+,31-,36-,37+,38+,39+/m0/s1