(11S,12E,17S)-14-butyl-12-ethylidene-10-formyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraen-14-ium chloride

• ChemBase ID: 182108
• Molecular Formular: C23H29ClN2O2
• Molecular Mass: 400.94156
• Monoisotopic Mass: 400.19175586
• SMILES: C123C(=C([C@@H]4/C(=C\C)/C[N+]([C@H]1C4)(CC3)CCCC)C=O)Nc1c2cccc1O.[Cl-]
• Canonical SMILES: CCCC[N+]12CCC34[C@@H]2C[C@@H](/C(=C\C)/C1)C(=C3Nc1c4cccc1O)C=O.[Cl-]
• InChI: InChI=1S/C23H28N2O2.ClH/c1-3-5-10-25-11-9-23-18-7-6-8-19(27)21(18)24-22(23)17(14-26)16(12-20(23)25)15(4-2)13-25;/h4,6-8,14,16,20H,3,5,9-13H2,1-2H3,(H-,24,26,27);1H/b15-4-
• InChIKey: ONZSZUMMQOINGV-PZAJBRPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12E,17S)-14-butyl-12-ethylidene-10-formyl-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-tetraen-14-ium chloride
• IUPAC Traditional name: (11S,12E,17S)-14-butyl-12-ethylidene-10-formyl-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-tetraen-14-ium chloride

Database IDs

• PubChem SID: 164238018
• PubChem CID: 52993228

CALCULATED PROPERTIES

• Acid pKa: 9.747562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7464929
• LogD (pH = 7.4): -1.5751771
• Log P: -1.749191
• Molar Refractivity: 122.6813 cm^3
• Polarizability: 41.513763 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds