Molecule ID: 14211812

IUPAC Name: (1R,2R,5S,8S,9S,10R,11S,12S,13R)-5,12-dihydroxy-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 A1 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering).

SMILES: C=C1C[C@]23C[C@@]1(O)CC[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@@][Ring1][Branch1][Branch1][C][O][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][Ring2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C20H26O6/c1-9-6-20-11-4-5-19(25)8-18(11,7-10(19)2)12(15(22)23)13(20)17(3,14(9)21)16(24)26-20/h9,11-14,21,25H,2,4-8H2,1,3H3,(H,22,23)/t9-,11-,12-,13-,14+,17+,18+,19+,20-/m1/s1

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