Anhydrodebromoaplysiatoxin

HCID 2195

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Basic information

CAS: 63543-22-6
Standard SMILES: COC(CCC(C)C1OC23CC(OC(=O)CC(C(C)O)OC(=O)CC(=C(C)CC2(C)C)O3)C1C)c1cccc(O)c1
InChIKey: HCEQACRMJXGKHI-UHFFFAOYSA-N
Molecular formula: C32H46O9
Average molar mass: 574.7 g/mol
Monoisotopic mass: 574.31418304

Names & identifiers

Preferred name: Anhydrodebromoaplysiatoxin
IUPAC: 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]octadec-13-ene-7,11-dione

Names & synonyms

Anhydrodebromoaplysiatoxin63543-22-6DTXSID501335140RefChem:112768DTXCID5017648469-(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)octadec-13-ene-7,11-dioneAplysiatoxin, 17-debromo-3,4-didehydro-3-deoxy-9-(1-Hydroxyethyl)-3-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1~1,5~]octadec-13-ene-7,11-dione

Database identifiers

CAS: 63543-22-6
PubChem CID: 2195
DTXSID: DTXSID501335140

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 121 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 7
Heavy atoms: 41
Formal charge: 0
Complexity: 976

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