Molecule ID: 12310130

IUPAC Name: (1R,2R,5R,6R,8R,9S,10R,11S,12S)-6,12-dihydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Description: The molecule is a C19-gibberellin, initially identified in Gibberella fujikuroi; it differs from gibberellin A1 in the absence of an OH group at C-7 and the substitution of the methylidene grouping at C-8 by alpha-OH and beta-Me groups (gibbane numberings). It is a C19-gibberellin, a lactone and a gibberellin monocarboxylic acid.

SMILES: C[C@@]12C(=O)O[C@]3(CC[C@@H]1O)[C@@H]1CC[C@@H]4C[C@]1(C[C@@]4(C)O)[C@@H](C(=O)O)[C@@H]32

SELFIES: [C][C@@][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][C][C@@H1][Ring1][Branch2][O][C@@H1][C][C][C@@H1][C][C@][Ring1][=Branch1][Branch1][=Branch2][C][C@@][Ring1][Branch1][Branch1][C][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2]

InChI: InChI=1S/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 0.7