Molecule ID: 10258498

IUPAC Name: [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[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 an acetate ester, a secondary alcohol, a benzoate ester, a tertiary alcohol and a taxane diterpenoid.

SMILES: CC(=O)OC[C@H]1[C@H]2[C@H](O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O

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

InChI: InChI=1S/C33H44O12/c1-16-22(37)14-33(31(5,6)41)25(16)27(38)29(45-30(40)20-11-9-8-10-12-20)32(7)24(44-19(4)36)13-23(43-18(3)35)21(15-42-17(2)34)26(32)28(33)39/h8-12,21-24,26-29,37-39,41H,13-15H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,32-,33+/m1/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 1.4