(1R,11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde hydrochloride

• ChemBase ID: 183869
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: [C@]123C(=C([C@@H]4/C(=C\C)/CN([C@H]1C4)CC3)C=O)Nc1c2cccc1O.Cl
• Canonical SMILES: O=CC1=C2Nc3c([C@@]42[C@@H]2C[C@H]1/C(=C\C)/CN2CC4)cccc3O.Cl
• InChI: InChI=1S/C19H20N2O2.ClH/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21;/h2-5,10,12,16,20,23H,6-9H2,1H3;1H/b11-2-;/t12?,16?,19-;/m1./s1
• InChIKey: MSYCTAZYGZJIIZ-QEPKENMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde hydrochloride
• IUPAC Traditional name: (1R,11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde hydrochloride

Database IDs

• PubChem SID: 164239779
• PubChem CID: 52993333

CALCULATED PROPERTIES

• Acid pKa: 9.7899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7746991
• LogD (pH = 7.4): -0.022989059
• Log P: 0.90718347
• Molar Refractivity: 92.8941 cm^3
• Polarizability: 34.20764 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Genuine Natural Compounds