(1S,5R,13S,17R)-4,14-dimethyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-10-ol

• ChemBase ID: 130369
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: CC1=CC[C@H]2[C@H]3Cc4c5[C@]2([C@H]1Oc5c(cc4)O)CCN3C
• Canonical SMILES: CC1=CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
• InChI: InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17-,18-/m0/s1
• InChIKey: CUFWYVOFDYVCPM-GGNLRSJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13S,17R)-4,14-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,14-tetraen-10-ol
• IUPAC Traditional name: methyldesorphine
• Synonyms: 3-Hydroxy-6,''N''-dimethyl- 4,5-epoxymorphin-6-en; Methyldesorphine

Database IDs

• CAS Number: 16008-36-9
• PubChem SID: 162224648
• PubChem CID: 5362518
• Unique Ingredient Identifier: Y460N7W76B
• Wikipedia Title: Methyldesorphine

CALCULATED PROPERTIES

• Acid pKa: 10.317552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.860581
• LogD (pH = 7.4): 0.45030248
• Log P: 2.1499195
• Molar Refractivity: 83.0429 cm^3
• Polarizability: 31.918934 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)