(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol hydrobromide

• ChemBase ID: 119476
• Molecular Formular: C17H22BrNO3
• Molecular Mass: 368.26548
• Monoisotopic Mass: 367.07830557
• SMILES: C123c4c(O[C@H]1C[C@@H](C=C2)O)c(ccc4CN(CC3)C)OC.Br
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1C3(CCN(C2)C)C=C[C@H](C1)O.Br
• InChI: InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14+,17?;/m1./s1
• InChIKey: QORVDGQLPPAFRS-DHBVBJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraen-14-ol hydrobromide
• IUPAC Traditional name: (12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraen-14-ol hydrobromide
• Synonyms: (4aS,6S,8aS)-3-methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol hydrobromide

Database IDs

• PubChem SID: 162107822
• PubChem CID: 51051784

CALCULATED PROPERTIES

• Acid pKa: 14.810377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9891269
• LogD (pH = 7.4): -0.35530484
• Log P: 1.1630428
• Molar Refractivity: 82.3049 cm^3
• Polarizability: 31.647512 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr