Basic information
- CAS
52423-28-6- Standard SMILES
COC(CCC(C)C1OC23CC(OC(=O)CC(C(C)O)OC(=O)CC(O)(O2)C(C)CC3(C)C)C1C)c1cccc(O)c1- InChIKey
REAZZDPREXHWNV-UHFFFAOYSA-N- Molecular formula
- C32H48O10
- Average molar mass
- 592.7 g/mol
- Monoisotopic mass
- 592.32474772
Overview
Aplysiatoxin, 17-debromo- is a macrolide.
Names & identifiers
- Preferred name
- Aplysiatoxin, 17-debromo-
- IUPAC
- 13-hydroxy-9-(1-hydroxyethyl)-3-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Names & synonyms
Aplysiatoxin, 17-debromo-13-hydroxy-9-(1-hydroxyethyl)-3-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dioneNSC271679Debromoaplysia toxinCHEBI:230869NSC-271679(1R,4R,13R,14S)-13-Hydroxy-9-(1-hydroxyethyl)-3-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione13-Hydroxy-9-(1-hydroxy-ethyl)-3-[4-(3-hydroxy-phenyl)-4-methoxy-1-methyl-butyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxa-tricyclo[11.3.1.11,5]octadecane-7,11-dionehydroxy-(1-hydroxyethyl)-[4-(3-hydroxyphenyl)-4-methoxy-1-methyl-butyl]-tetramethyl-[?]dione
Database identifiers
- CAS
52423-28-6- PubChem CID
- 2967
- ChEBI
CHEBI:230869
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 956
Experimental & physicochemical properties
LogP4.4
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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