Molecule ID: 53354922

IUPAC Name: (3R,4E,11Z,17Z,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol

Description: The molecule is an enyne that is (4E,11Z,17Z,28E)-dotriaconta-4,11,17,28-tetraene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-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@H](O)/C=C/CCCCC/C=C\CCCC/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][=C][/C@@H1][Branch1][C][O][C][#C]

InChI: InChI=1S/C32H50O2/c1-3-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)4-2/h1-2,5,7,14,16,27-34H,6,8-13,15,17-26H2/b7-5-,16-14-,29-27+,30-28+/t31-,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 10.0