Cueunicin acetate

HCID 5477352

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Basic information

CAS: 55822-20-3
Standard SMILES: C=C1C(=O)OC2C1CC1OC2C(C)CCC/C(C)=C\CCC1(C)OC(C)=O
InChIKey: SIDORMWRZIUUDO-LCYFTJDESA-N
Molecular formula: C22H32O5
Average molar mass: 376.5 g/mol
Monoisotopic mass: 376.22497412

Names & identifiers

Preferred name: Cueunicin acetate
IUPAC: [(5Z)-2,6,10-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-2-yl] acetate
English name: (3aS,5S,6R,9E,14R,15R,15aR)-2,3,3a,4,5,6,7,8,11,12,13,14,15,15a-Tetradecahydro-6,10,14-trimethyl-3-methylene-2-oxo-5,15-epoxycyclotetradeca[b]furan-6-ol acetate
Molecular formula: C22H32O5
Molecular weight: 376.49

Names & synonyms

NSC31082155822-20-3CUEUNICIN ACETATEDTXSID60420427NSC-310821B710323F047(9Z)-6,10,14-Trimethyl-3-methylidene-2-oxo-2,3,3a,4,5,6,7,8,11,12,13,14,15,15a-tetradecahydro-5,15-epoxycyclotetradeca[b]furan-6-yl acetate5, 6-(acetyloxy)-3a,4,5,6,7,8,11,12,13,14,15,15a-dodecahydro-6,10,14-trimethyl-3-methylene-, [3aS-(3aR*,5R*,6S*,9Z,14S*,15S*,15aS*)]-(3aS,5S,6R,9E,14R,15R,15aR)-2,3,3a,4,5,6,7,8,11,12,13,14,15,15a-Tetradecahydro-6,10,14-trimethyl-3-methylene-2-oxo-5,15-epoxycyclotetradeca[b]furan-6-ol acetate5,15-Epoxycyclotetradeca[b]furan-2(3H)-one, 6-(acetyloxy)-3a,4,5,6,7,8,11,12,13,14,15,15a-dodecahydro-6,10,14-trimethyl-3-methylene-, [3aS-(3aR*,5R*,6S*,9E,14S*,15S*,15aS*)]- (9CI)

Database identifiers

CAS: 55822-20-3
PubChem CID: 5477352
DTXSID: DTXSID60420427

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 27
Formal charge: 0
Complexity: 651

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