Molecule ID: 14464358

IUPAC Name: (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid

Description: The molecule is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A25(2-).

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

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

InChI: InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,14-,18-,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 2.4