Molecule ID: 24786700

IUPAC Name: (3R,4E,15Z,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol

Description: The molecule is an enyne that is (4E,15Z,26E)-triaconta-4,15,26-triene-1,29-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is a secondary alcohol, a terminal acetylenic compound, a diol and an enyne.

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

SELFIES: [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/C30H48O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,25-32H,7-24H2/b6-5-,27-25+,28-26+/t29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 9.8