Molecule ID: 53355024

IUPAC Name: (3R,4E,15Z,28S,29Z)-dotriaconta-4,15,29-trien-1,31-diyne-3,28-diol

Description: The molecule is an enyne that is (4E,15Z,29Z)-dotriaconta-4,15,29-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28S-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.

SMILES: C#C/C=C\[C@@H](O)CCCCCCCCCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C

SELFIES: [C][#C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C][#C]

InChI: InChI=1S/C32H52O2/c1-3-5-28-32(34)30-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-29-31(33)4-2/h1-2,5-7,26,28-29,31-34H,8-25,27,30H2/b7-6-,28-5-,29-26+/t31-,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 10.8