(1S,11S,18S,20R,21R,22S)-17-[2-(4-chlorophenyl)-2-oxoethyl]-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-17-ium chloride

• ChemBase ID: 194273
• Molecular Formular: C29H28Cl2N2O3
• Molecular Mass: 523.45022
• Monoisotopic Mass: 522.14769813
• SMILES: [C@]123[C@H]4N(C(=O)C[C@H]5[C@@H]4[C@@H]4C(=CCO5)C[N+]([C@@H]1C4)(CC(=O)c1ccc(cc1)Cl)CC3)c1c2cccc1.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)C[N+]12CC[C@]34[C@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2c3cccc2)C(=O)C5)C1.[Cl-]
• InChI: InChI=1S/C29H28ClN2O3.ClH/c30-19-7-5-17(6-8-19)23(33)16-32-11-10-29-21-3-1-2-4-22(21)31-26(34)14-24-27(28(29)31)20(13-25(29)32)18(15-32)9-12-35-24;/h1-9,20,24-25,27-28H,10-16H2;1H/q+1;/p-1/t20?,24-,25?,27-,28-,29+,32?;/m0./s1
• InChIKey: ISNGNKKZCSROJV-QJNYLDCLSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,18S,20R,21R,22S)-17-[2-(4-chlorophenyl)-2-oxoethyl]-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-17-ium chloride
• IUPAC Traditional name: (1S,11S,18S,20R,21R,22S)-17-[2-(4-chlorophenyl)-2-oxoethyl]-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-17-ium chloride

Database IDs

• PubChem SID: 164250183
• PubChem CID: 52993793

CALCULATED PROPERTIES

• Acid pKa: 17.237383
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3995483
• LogD (pH = 7.4): -1.3995483
• Log P: -1.3995483
• Molar Refractivity: 145.1278 cm^3
• Polarizability: 51.88607 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds