(1S,2S,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bR)-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,10,11-tris(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Systemtic Name: (1S,2S,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bR)-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,10,11-tris(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid Openeye Name: (1S,2S,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid CAS Name: (1S,2S,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid IUPAC Name: (1S,2S,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid Traditional Name: (1S,2S,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bR)-1,10,11-trihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid Formula: C30H48O6 MolecularWeight: 504.69852

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(C(C1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)O)(C)C(=O)O

Isomeric SMILES

C[C@]12CC[C@]([C@H]([C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)CO)O)O)C)C)O)(C)C(=O)O

InChI

InChI=1S/C30H48O6/c1-25-11-13-26(2,24(35)36)23(34)21(25)17-7-8-20-27(3)15-18(32)22(33)28(4,16-31)19(27)9-10-30(20,6)29(17,5)14-12-25/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,25-,26+,27+,28-,29-,30-/m1/s1