Aporphine-10,11-diol, diacetate

HCID 29233

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Basic information

CAS: 18720-24-6
Standard SMILES: CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@H](C2)N(C)CC3
InChIKey: PJAGGJPKGNYFJH-KRWDZBQOSA-N
Molecular formula: C21H21NO4
Average molar mass: 351.4 g/mol
Monoisotopic mass: 351.14705815

Names & identifiers

Preferred name: Aporphine-10,11-diol, diacetate
IUPAC: [(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate

Names & synonyms

APORPHINE-10,11-DIOL, DIACETATEDTXSID201719884H-Dibenzo(de,g)quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, diacetate (ester)5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo(de,g)quinoline-10,11-diol diacetate (ester)18720-24-6RefChem:319937DTXCID2094479SCHEMBL12438791(6aS)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diyl diacetate

Database identifiers

CAS: 18720-24-6
PubChem CID: 29233
DTXSID: DTXSID20171988

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 564

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