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

• ChemBase ID: 187384
• Molecular Formular: C22H27ClN2O2
• Molecular Mass: 386.91498
• Monoisotopic Mass: 386.17610579
• SMILES: C123C(=C([C@@H]4/C(=C/C)/C[N+]([C@H]1C4)(CC3)CCC)C=O)Nc1c2cccc1O.[Cl-]
• Canonical SMILES: CCC[N+]12CCC34[C@@H]2C[C@@H](/C(=C/C)/C1)C(=C3Nc1c4cccc1O)C=O.[Cl-]
• InChI: InChI=1S/C22H26N2O2.ClH/c1-3-9-24-10-8-22-17-6-5-7-18(26)20(17)23-21(22)16(13-25)15(11-19(22)24)14(4-2)12-24;/h4-7,13,15,19H,3,8-12H2,1-2H3,(H-,23,25,26);1H/b14-4+
• InChIKey: VMFGUADASZAPQW-BIZGWHPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12Z,17S)-12-ethylidene-10-formyl-6-hydroxy-14-propyl-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,12Z,17S)-12-ethylidene-10-formyl-6-hydroxy-14-propyl-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: 164243294
• PubChem CID: 52993515

CALCULATED PROPERTIES

• Acid pKa: 9.747562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1910615
• LogD (pH = 7.4): -2.0197458
• Log P: -2.1937597
• Molar Refractivity: 118.0803 cm^3
• Polarizability: 39.670555 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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