(1S,5R,13R,17R)-10-methoxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl acetate hydrochloride

• ChemBase ID: 159384
• Molecular Formular: C19H22ClNO5
• Molecular Mass: 379.83468
• Monoisotopic Mass: 379.11865049
• SMILES: [C@H]12C(=O)CC[C@]3([C@]41c1c(C[C@H]3NCC4)ccc(c1O2)OC)OC(=O)C.Cl
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN[C@H](C2)[C@]4(CCC1=O)OC(=O)C.Cl
• InChI: InChI=1S/C19H21NO5.ClH/c1-10(21)25-19-6-5-12(22)17-18(19)7-8-20-14(19)9-11-3-4-13(23-2)16(24-17)15(11)18;/h3-4,14,17,20H,5-9H2,1-2H3;1H/t14-,17+,18+,19+;/m1./s1
• InChIKey: ZVDKBMPQBRBJGG-OEWAVAFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,17R)-10-methoxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-17-yl acetate hydrochloride
• IUPAC Traditional name: (1S,5R,13R,17R)-10-methoxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-17-yl acetate hydrochloride
• Synonyms: (5α)-14-(Acetyloxy)-4,5-epoxy-3-methoxy-morphinan-6-one Hydrochloride; 14-Acetylnoroxycodone; 14-Acetoxy-7,8-dihydronorcodeinone Hydrochloride; 14-O-Acetyl Noroxycodone Hydrochloride

Database IDs

• CAS Number: 70866-63-6
• PubChem SID: 162253519
• PubChem CID: 71312962

CALCULATED PROPERTIES

• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.272623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.96223
• LogD (pH = 7.4): -0.5186818
• Log P: 1.0929428
• Molar Refractivity: 87.8986 cm^3
• Polarizability: 35.106693 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A187270

Protected derivative of an Oxycodone metabolite.