(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-yl acetate

• ChemBase ID: 125520
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: O=C(O[C@H]1C=C[C@H]2[C@@H]3N(CC[C@]42c2c(O[C@@H]14)c(OC)ccc2C3)C)C
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1OC(=O)C)C
• InChI: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
• InChIKey: MFXFQKMUCYHPFQ-BKRJIHRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-14-yl acetate
• IUPAC Traditional name: 6-monoacetylcodeine
• Synonyms: 6-acetylcodeine; 6-Monoacetylcodeine

Database IDs

• CAS Number: 6703-27-1
• PubChem SID: 162219870
• PubChem CID: 5486550; 5745725
• Chemspider ID: 4588962
• Wikipedia Title: 6-Monoacetylcodeine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.490264
• LogD (pH = 7.4): 0.020194277
• Log P: 1.7840767
• Molar Refractivity: 93.7562 cm^3
• Polarizability: 36.523083 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Intravenous (if present in heroin)