Molecule ID: 443486

IUPAC Name: [(1S,3S,5S,8R)-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 taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by an acetoxy group at the 5alpha position. It is a taxane diterpenoid and an acetate ester.

SMILES: C=C1[C@@H](OC(C)=O)CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)C

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

InChI: InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 5.0