Molecule ID: 51042410

IUPAC Name: (4S,5S)-4-hydroxy-5-[(2S,11E,13E)-2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dienyl]-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-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4S,5S 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)(CCCCCCCC/C=C/C=C/c1ccccc1)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/C26H38O4/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/h7,9,11-14,16-18,23,27,29H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25-,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 6.0