Molecule ID: 56927995

IUPAC Name: [(1R,3R,5S,7S,8S,9R,10R,13S)-5,9,10-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

Description: The molecule is a taxane diterpenoid that is taxusin in which the hydrogen at the 7beta position is replaced by a hydroxy group. It has a role as a metabolite. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester and a secondary alcohol.

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

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

InChI: InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 2.2