Molecule ID: 177341

IUPAC Name: methyl (1R,2S,11S,14S,15R,16R,20S,21R)-16,21-dihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate

Description: The molecule is a diterpenoid natural product obtained from the cyanobacterium Tolypothrix nodosa. It shows strong anti-inflammatory activity in the mouse ear edema assay. It has a role as a metabolite and an anti-inflammatory agent. It is a diterpenoid, a diol, a secondary alcohol, a polycyclic ether, an oxacycle, an organic heteropentacyclic compound and a methyl ester.

SMILES: COC(=O)c1ccc2c(c1)C[C@H]1[C@]3(C)C[C@@H](O)[C@H]4C(C)(C)CC[C@@H](O)[C@]4(C)[C@H]3CC[C@]1(C)O2

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

InChI: InChI=1S/C28H40O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,18,20-23,29-30H,9-12,14-15H2,1-6H3/t18-,20+,21+,22-,23+,26-,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 5.2