Molecule ID: 10388861

IUPAC Name: [(1S)-1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-4-yl]propyl] acetate

Description: The molecule is a furanocoumarin, a member of phenols, a tertiary alcohol and an acetate ester. It has a role as a metabolite and an antineoplastic agent.

SMILES: CC[C@H](OC(C)=O)c1cc(=O)oc2c3c(c(C(=O)[C@@H](C)CC)c(O)c12)OC(C(C)(C)O)C3

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

InChI: InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3/t11-,15-,16?/m0/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 3.4