Molecule ID: 53354923

IUPAC Name: (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol

Description: The molecule is an enyne that is (4E,13Z,19Z,30E)-tetratriaconta-4,13,19,30-tetraene-1,33-diyne substituted by hydroxy groups at positions 3 and 32 (the 3R,32R-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/CCCCCCC/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][=C][/C@@H1][Branch1][C][O][C][#C]

InChI: InChI=1S/C34H54O2/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)4-2/h1-2,7,9,12,14,29-36H,5-6,8,10-11,13,15-28H2/b9-7-,14-12-,31-29+,32-30+/t33-,34-/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 11.1