Molecule ID: 16723570

IUPAC Name: [(1S,2S,4S,5R,7E,9S,11E,14R,15R,16R)-5,14-diacetyloxy-16-(methoxymethyl)-4,8,12-trimethyl-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate

Description: The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, an epoxide, a macrocycle and a cembrane diterpenoid.

SMILES: COC[C@@H]1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/C[C@H](OC(C)=O)/C(C)=C/C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21

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

InChI: InChI=1S/C27H38O10/c1-14-8-10-20(33-16(3)28)15(2)9-11-22(35-18(5)30)27(6)25(37-27)24-23(21(12-14)34-17(4)29)19(13-32-7)26(31)36-24/h8-9,19-25H,10-13H2,1-7H3/b14-8+,15-9+/t19-,20-,21+,22+,23+,24-,25-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 1.7