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

• ChemBase ID: 126917
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: Oc1c2O[C@@H]3[C@@]45c2c(cc1)C[C@@H](N(CC4)C)[C@@H]5CCC3
• Canonical SMILES: CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2CCC4)c(cc1)O
• InChI: InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1
• InChIKey: LNNWVNGFPYWNQE-GMIGKAJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13S,17R)-4-methyl-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-10-ol
• IUPAC Traditional name: desomorphine
• Synonyms: Desomorphine; Dihydrodesoxymorphine; Permonid; Desomorphine

Database IDs

• CAS Number: 427-00-9
• PubChem SID: 162221243
• PubChem CID: 5362456
• Chemspider ID: 4515044
• Unique Ingredient Identifier: 7OP86J5E33
• Wikipedia Title: Desomorphine

CALCULATED PROPERTIES

• Acid pKa: 10.350201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90902036
• LogD (pH = 7.4): 0.36914033
• Log P: 2.1093748
• Molar Refractivity: 77.7983 cm^3
• Polarizability: 30.317175 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (US)