(1S,14S,15E)-15-ethylidene-18-(hydroxymethyl)-6-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one

• ChemBase ID: 306211
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(ccc2c(c1)c1c([nH]2)C(=O)C[C@@H]2/C(=C\C)/CN([C@@H](C1)C2CO)C)OC
• Canonical SMILES: OCC1[C@@H]2Cc3c(C(=O)C[C@@H]1/C(=C\C)/CN2C)[nH]c1c3cc(OC)cc1
• InChI: InChI=1S/C21H26N2O3/c1-4-12-10-23(2)19-8-16-15-7-13(26-3)5-6-18(15)22-21(16)20(25)9-14(12)17(19)11-24/h4-7,14,17,19,22,24H,8-11H2,1-3H3/b12-4-/t14-,17?,19+/m1/s1
• InChIKey: MFJKLERWGHCFMH-CPUYFTKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,14S,15E)-15-ethylidene-18-(hydroxymethyl)-6-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0^3,^1^1.0^4,^9]octadeca-3(11),4,6,8-tetraen-12-one
• IUPAC Traditional name: (1S,14S,15E)-15-ethylidene-18-(hydroxymethyl)-6-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0^3,^1^1.0^4,^9]octadeca-3(11),4,6,8-tetraen-12-one
• Synonyms: 10-Methoxyepiaffinine; Pelirine

Database IDs

• CAS Number: 30435-26-8

CALCULATED PROPERTIES

• Acid pKa: 13.678555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16911373
• LogD (pH = 7.4): 1.4899938
• Log P: 1.6186347
• Molar Refractivity: 103.3163 cm^3
• Polarizability: 40.583115 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder