Molecule ID: 11273753

IUPAC Name: [(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-yl] benzoate

Description: The molecule is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester, a benzoate ester, a secondary alcohol and a tertiary alcohol.

SMILES: CC(=O)OC[C@]1(O)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](O)[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](O)[C@@H]2OC(=O)c1ccccc1

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

InChI: InChI=1S/C33H44O13/c1-16-21(37)14-32(30(5,6)41)24(16)25(38)28(46-29(40)20-11-9-8-10-12-20)31(7)22(44-18(3)35)13-23(45-19(4)36)33(42,15-43-17(2)34)26(31)27(32)39/h8-12,21-23,25-28,37-39,41-42H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1

Molecular Properties:
- Polar Surface Area: 206.0 Ų
- LogP: 0.3