Molecule ID: 14211805

IUPAC Name: (1R,2R,5R,8R,9S,10R,11S,12S,13S)-12-hydroxy-11,13-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Description: The molecule is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).

SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](C)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O

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

InChI: InChI=1S/C20H26O5/c1-9-6-19-8-11(9)4-5-12(19)20-7-10(2)15(21)18(3,17(24)25-20)14(20)13(19)16(22)23/h10-15,21H,1,4-8H2,2-3H3,(H,22,23)/t10-,11+,12+,13+,14+,15-,18-,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 2.1