Molecule ID: 167825

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

Description: The molecule is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha, 9alpha, 10beta and 13alpha hydrogens have been replaced by acetoxy groups. It is a prominent secondary metabolite of yew heartwood. It has a role as a metabolite. It is a taxane diterpenoid, an acetate ester and a carbotricyclic compound.

SMILES: C=C1[C@@H](OC(C)=O)CC[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][C@][Branch1][C][C][C@@H1][Ring1][O][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/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 3.2