Molecule ID: 11123673

IUPAC Name: (Z,2R)-2-sulfooxytetracos-17-en-3-ynoic acid

Description: The molecule is a carboxyalkyl sulfate that is tetracos-17-en-3-ynoic acid substituted by a sulfooxy group at position 2 (the 2R,17Z stereoisomer). It is a conjugate acid of a callysponginol sulfate A(1-).

SMILES: CCCCCC/C=C\CCCCCCCCCCCCC#C[C@@H](OS(=O)(=O)O)C(=O)O

SELFIES: [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][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C24H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29)/b8-7-/t23-/m1/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 8.8