Molecule ID: 70697736

IUPAC Name: [(1S,2R,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-tetraacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

Description: The molecule is a macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a benzoate ester and a macrocycle.

SMILES: CC(=O)O[C@@H]1[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]12OC(C)=O

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

InChI: InChI=1S/C35H46O10/c1-20-15-16-34(8,9)30(42-24(5)37)18-29(41-23(4)36)21(2)17-28-31(44-33(40)27-13-11-10-12-14-27)22(3)19-35(28,45-26(7)39)32(20)43-25(6)38/h10-17,20,22,28-32H,18-19H2,1-9H3/b16-15+,21-17+/t20-,22+,28-,29+,30+,31-,32+,35+/m0/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 5.7