Molecule ID: 5460372

IUPAC Name: (1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid

Description: The molecule is a C20-gibberellin with a heteropentacyclic skeleton that incorporates a lactone moiety. It has a role as a plant metabolite. It is a C20-gibberellin, a lactone and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A44(1-).

SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[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][C][C@@][Branch1][C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 1.6