15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,19-heptaen-2-ol

• ChemBase ID: 127947
• Molecular Formular: C27H33NO2
• Molecular Mass: 403.55642
• Monoisotopic Mass: 403.2511293
• SMILES: c1cccc2c1c1c(O)c3c(OC(C)(C)C4C3C=C(CC4)C)cc1n2CCCCC
• Canonical SMILES: CCCCCn1c2cc3OC(C)(C)C4C(c3c(c2c2c1cccc2)O)C=C(CC4)C
• InChI: InChI=1S/C27H33NO2/c1-5-6-9-14-28-21-11-8-7-10-18(21)24-22(28)16-23-25(26(24)29)19-15-17(2)12-13-20(19)27(3,4)30-23/h7-8,10-11,15-16,19-20,29H,5-6,9,12-14H2,1-4H3
• InChIKey: VDJUAFPNHZRTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1,3(11),4(9),5,7,12,19-heptaen-2-ol
• IUPAC Traditional name: 15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1,3(11),4(9),5,7,12,19-heptaen-2-ol
• Synonyms: JWH-161

Database IDs

• PubChem SID: 162222263
• PubChem CID: 10431286; 71308225
• Wikipedia Title: JWH-161

CALCULATED PROPERTIES

• Acid pKa: 8.105776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7611775
• LogD (pH = 7.4): 6.6848416
• Log P: 6.7622447
• Molar Refractivity: 124.0738 cm^3
• Polarizability: 50.291157 Å^3
• Polar Surface Area: 34.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false