Molecule ID: 9938266

IUPAC Name: [(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate

Description: The molecule is a diterpene alkaloid and potent cardiotoxin that is found in the leaves and berries of the European yew (Taxus baccata). It has a role as a cardiotoxic agent. It is an enone, a carbotricyclic compound, an acetate ester, a secondary alcohol, a tertiary alcohol, a homoallylic alcohol, a diterpene alkaloid and a tertiary amino compound.

SMILES: C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@@H](O)[C@H]12)C3(C)C

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

InChI: InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22-,24+,27+,28-,29+,30+,32-,33-/m1/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 1.7