Molecule ID: 441802

IUPAC Name: methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Description: The molecule is a quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.

SMILES: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)[C@H](O)C(=O)C=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24

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

InChI: InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 0.3