Molecule ID: 5283245

IUPAC Name: methyl (5S,6R,7R)-5,6,7-triacetyloxy-7-[(1R,2S)-2-acetyloxy-4-chloro-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate

Description: The molecule is a clavulone that is a chlorinated prostanoid isolated from marine corals. It is a clavulone, a methyl ester, an acetate ester and an alpha-chloroketone.

SMILES: CCCCC/C=C\C[C@@]1(OC(C)=O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O

SELFIES: [C][C][C][C][C][/C][=C][\C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C@@H1][Ring1][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch2][C][C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C29H41ClO11/c1-7-8-9-10-11-12-16-29(41-21(5)34)17-22(30)26(36)25(29)28(40-20(4)33)27(39-19(3)32)23(38-18(2)31)14-13-15-24(35)37-6/h11-12,17,23,25,27-28H,7-10,13-16H2,1-6H3/b12-11-/t23-,25+,27+,28+,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 4.5