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

• ChemBase ID: 306121
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(ccc2c(c1)c1c([nH]2)C(=O)C[C@@H]2/C(=C\C)/CN([C@@H](C1)C2CO)C)O
• Canonical SMILES: OCC1[C@@H]2Cc3c(C(=O)C[C@@H]1/C(=C\C)/CN2C)[nH]c1c3cc(O)cc1
• InChI: InChI=1S/C20H24N2O3/c1-3-11-9-22(2)18-7-15-14-6-12(24)4-5-17(14)21-20(15)19(25)8-13(11)16(18)10-23/h3-6,13,16,18,21,23-24H,7-10H2,1-2H3/b11-3-/t13-,16?,18+/m1/s1
• InChIKey: MOAWWDRCFPJTIT-UVTBBOSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,14S,15E)-15-ethylidene-6-hydroxy-18-(hydroxymethyl)-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-6-hydroxy-18-(hydroxymethyl)-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-Hydroxy-16-epiaffinine

Database IDs

• CAS Number: 82513-70-0

CALCULATED PROPERTIES

• Acid pKa: 9.549033
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.018396478
• LogD (pH = 7.4): 1.33978
• Log P: 1.4727407
• Molar Refractivity: 98.834 cm^3
• Polarizability: 38.665836 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder