(1S,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)-trien-14-yl acetate

• ChemBase ID: 130394
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: CC(=O)O[C@H]1CC[C@H]2C3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN(C(C2)[C@@H]4CC[C@@H]1OC(=O)C)C
• InChI: InChI=1S/C20H25NO4/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/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14?,16-,19-,20-/m0/s1
• InChIKey: LGGDXXJAGWBUSL-PQSIUIEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,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)-trien-14-yl acetate
• IUPAC Traditional name: acetyldihydrocodeine
• Synonyms: Acetyldihydrocodeine; Dihydrothebacone; 6-acetyl-7,8-dihydrocodeine; Acetyldihydrocodeine

Database IDs

• CAS Number: 3861-72-1
• PubChem SID: 162224673
• PubChem CID: 56993425; 5463874
• ATC CODE: R05DA12
• Chemspider ID: 21106249
• DrugBank ID: DB01538
• Unique Ingredient Identifier: SGY1T84P34
• Wikipedia Title: Acetyldihydrocodeine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3346964
• LogD (pH = 7.4): 0.09474736
• Log P: 1.9900908
• Molar Refractivity: 92.7936 cm^3
• Polarizability: 36.767048 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (US)