[(1S,12S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

• ChemBase ID: 306021
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C/C)/C3)CO
• Canonical SMILES: C/C=C/1\CN2[C@@H]3C([C@@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO
• InChI: InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15?,17+,18+/m1/s1
• InChIKey: VXTDUGOBAOLMED-XHPXDHSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,12S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
• IUPAC Traditional name: [(1S,12S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
• Synonyms: (19Z)-Normacusine B; 16-Epikoumidine

Database IDs

• CAS Number: 124096-81-7

CALCULATED PROPERTIES

• Acid pKa: 15.354321
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.920238
• LogD (pH = 7.4): 2.1174107
• Log P: 2.2084475
• Molar Refractivity: 89.3208 cm^3
• Polarizability: 35.478855 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder