17-Debromo-2,3-didehydro-3-deoxy-31-nor-4-hydroxyaplysiatoxin
Basic information
- CAS
95098-07-0- Standard SMILES
COC(CCC(C)C1OC23CC(OC(=O)CC(CO)OC(=O)/C=C(\O2)C(C)(O)CC3(C)C)C1C)c1cccc(O)c1- InChIKey
YHHCTNRVZNNSHN-QFEZKATASA-N- Molecular formula
- C31H44O10
- Average molar mass
- 576.7 g/mol
- Monoisotopic mass
- 576.2934476
Names & identifiers
- Preferred name
- 17-Debromo-2,3-didehydro-3-deoxy-31-nor-4-hydroxyaplysiatoxin
- IUPAC
- (12Z)-14-hydroxy-9-(hydroxymethyl)-3-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione
- English name
- 17-Debromo-2,3-didehydro-3-deoxy-31-nor-4-hydroxyaplysiatoxin
- Molecular formula
- C31H44O10
- Molecular weight
- 576.68
Names & synonyms
31-Noroscillatoxin B17-Debromo-2,3-didehydro-3-deoxy-31-nor-4-hydroxyaplysiatoxin95098-07-017-Debromo-2,3-didehydro-29-de(1-hydroxyethyl)-3-deoxy-4-hydroxy-29-(hydroxymethyl)aplysiatoxinAplysiatoxin, 17-debromo-2,3-didehydro-29-de(1-hydroxyethyl)-3-deoxy-4-hydroxy-29-(hydroxymethyl)- (9CI)
Database identifiers
- CAS
95098-07-0- PubChem CID
- 6442997
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 980
Physicochemical properties
- Boiling point
- 773.5 · 773.5±60.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 9.75 · 9.75±0.10(Predicted)
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Compound notes
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