Molecule ID: 51042407

IUPAC Name: (4R,5R)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyloxolan-2-one

Description: The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.

SMILES: C[C@](O)(CCCCCCCCCCCCc1ccccc1)C[C@@]1(C)OC(=O)C[C@H]1O

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

InChI: InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 6.9