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

• ChemBase ID: 159394
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c12[C@]34[C@@]5(CCC(=O)[C@@H]3Oc2c(ccc1C[C@H]5N(CC4)C)OC)OC(=O)C
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(CCC1=O)OC(=O)C)C
• InChI: InChI=1S/C20H23NO5/c1-11(22)26-20-7-6-13(23)18-19(20)8-9-21(2)15(20)10-12-4-5-14(24-3)17(25-18)16(12)19/h4-5,15,18H,6-10H2,1-3H3/t15-,18+,19+,20+/m1/s1
• InChIKey: NZZWLZFHCRDHAZ-TTYHFUOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,17R)-10-methoxy-4-methyl-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
• IUPAC Traditional name: (1S,5R,13R,17R)-10-methoxy-4-methyl-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
• Synonyms: (5α)-14-(Acetyloxy)-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one; 14-Acetoxy-7,8-dihydrocodeinone; 14-Acetoxycodone; 7,8-Dihydro-14-hydroxycodeinone Acetate; 14-Acetyloxycodone

Database IDs

• CAS Number: 70509-92-1
• PubChem SID: 162253529
• PubChem CID: 13034605

CALCULATED PROPERTIES

• Acid pKa: 16.32868
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.73656636
• LogD (pH = 7.4): 0.977718
• Log P: 1.4759908
• Molar Refractivity: 93.1933 cm^3
• Polarizability: 36.940662 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Beige Solid