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

• ChemBase ID: 128457
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: O=C1C=C[C@H]2[C@@H]3N(CC[C@]42c2c(O[C@@H]14)c(O)ccc2C3)C
• Canonical SMILES: O=C1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
• InChI: InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1
• InChIKey: PFBSOANQDDTNGJ-YNHQPCIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,17R)-10-hydroxy-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-one
• IUPAC Traditional name: morphinone
• Synonyms: Morphinone

Database IDs

• CAS Number: 467-02-7
• PubChem SID: 162222764
• PubChem CID: 5459823
• CHEBI ID: 16315
• CHEMBL: 255467
• Chemspider ID: 4573586
• Unique Ingredient Identifier: 28MBK63MAW
• Wikipedia Title: Morphinone

CALCULATED PROPERTIES

• Acid pKa: 10.097182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0521158
• LogD (pH = 7.4): 0.69976026
• Log P: 1.6570323
• Molar Refractivity: 79.3557 cm^3
• Polarizability: 30.230232 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true