Molecule ID: 12310172

IUPAC Name: (1R,2R,5R,6R,8R,9S,10R,11R)-6-hydroxy-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 the beta-OH at C-9 and the alpha-OH at C-7, the substitution of the methylene group at C-8 by a beta-Me and the presence of an alpha-OH also at C-8 (all gibbane skeletal numberings). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.

SMILES: C[C@]12CCC[C@@]3(OC1=O)[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][C][C][C@@][Branch1][=Branch1][O][C][Ring1][#Branch1][=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][Ring1][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C19H26O5/c1-16-6-3-7-19(24-15(16)22)11-5-4-10-8-18(11,9-17(10,2)23)12(13(16)19)14(20)21/h10-13,23H,3-9H2,1-2H3,(H,20,21)/t10-,11-,12-,13-,16-,17-,18-,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 1.7