2-[3-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7(12),8,10,18-tetraen-16-yl]butan-2-ol

• ChemBase ID: 127719
• Molecular Formular: C28H37NO4
• Molecular Mass: 451.59768
• Monoisotopic Mass: 451.27225867
• SMILES: OC(C)(CC)C1CC23C=CC1(OC)C1Oc4c5c(ccc4OC)CC2N(CCC315)CC1CC1
• Canonical SMILES: CCC(C1CC23C=CC1(OC)C1C43CCN(C2Cc2c4c(O1)c(OC)cc2)CC1CC1)(O)C
• InChI: InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3
• InChIKey: QRKTXOUBZSDKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-3-azahexacyclo[13.2.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2]icosa-7(12),8,10,18-tetraen-16-yl]butan-2-ol
• IUPAC Traditional name: homprenorphine
• Synonyms: Homprenorphine

Database IDs

• CAS Number: 16549-56-7
• PubChem SID: 162222037
• PubChem CID: 3084250
• Chemspider ID: 2341344
• Unique Ingredient Identifier: SH57250J2D
• Wikipedia Title: Homprenorphine

CALCULATED PROPERTIES

• Acid pKa: 14.691802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19549878
• LogD (pH = 7.4): 0.94020057
• Log P: 3.2289855
• Molar Refractivity: 128.3375 cm^3
• Polarizability: 50.260323 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true