(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 169569
• Molecular Formular: C27H33NO6
• Molecular Mass: 467.55402
• Monoisotopic Mass: 467.23078778
• SMILES: c12c3CN(CC[C@@]41C=C[C@@H](C[C@@H]4Oc2c(cc3)OC)OC(=O)[C@]12OC(=O)[C@](C1(C)C)(C)CC2)C
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)OC(=O)[C@]12CC[C@](C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C27H33NO6/c1-24(2)25(3)10-11-27(24,34-22(25)29)23(30)32-17-8-9-26-12-13-28(4)15-16-6-7-18(31-5)21(20(16)26)33-19(26)14-17/h6-9,17,19H,10-15H2,1-5H3/t17-,19-,25-,26-,27-/m0/s1
• InChIKey: NEOVZHCREOELKA-CWRZIHCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6(17),7,9,15-tetraen-14-yl (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: (1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6(17),7,9,15-tetraen-14-yl (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• Synonyms: (-)-Galanthaminyl (-)-Camphanate

Database IDs

• CAS Number: 1025881-27-9
• PubChem SID: 162263701
• PubChem CID: 71317036

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.40380305
• LogD (pH = 7.4): 2.0376253
• Log P: 3.5559728
• Molar Refractivity: 125.73 cm^3
• Polarizability: 49.540085 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Crystalline Solid
• Melting Point: 163-165°C