(1R,13Z,17S)-13-ethylidene-18-hydroxy-17-(methoxycarbonyl)-15-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-15-ium chloride

• ChemBase ID: 188242
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: [C@@]12(C3[N+]4(C(C5[C@@](C2O)(C3)c2c(N5)cccc2)CC1/C(=C/C)/C4)C)C(=O)OC.[Cl-]
• Canonical SMILES: COC(=O)[C@@]12C3CC4[N+](C1C[C@@]1(C2O)c2ccccc2NC41)(C/C/3=C\C)C.[Cl-]
• InChI: InChI=1S/C22H27N2O3.ClH/c1-4-12-11-24(2)16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23-18(16)21;/h4-8,14,16-19,23,25H,9-11H2,1-3H3;1H/q+1;/p-1/b12-4+;/t14?,16?,17?,18?,19?,21-,22+,24?;/m1./s1
• InChIKey: NMUBAJVLSFFHQI-VZMLBYANSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,13Z,17S)-13-ethylidene-18-hydroxy-17-(methoxycarbonyl)-15-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2(7),3,5-trien-15-ium chloride
• IUPAC Traditional name: (1R,13Z,17S)-13-ethylidene-18-hydroxy-17-(methoxycarbonyl)-15-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2(7),3,5-trien-15-ium chloride

Database IDs

• PubChem SID: 164244152
• PubChem CID: 52993580

CALCULATED PROPERTIES

• Acid pKa: 13.685279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.96613
• LogD (pH = 7.4): -2.965906
• Log P: -2.9659073
• Molar Refractivity: 114.7617 cm^3
• Polarizability: 39.89681 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Description: Diastereomers & Conformers
• Classification: Rare Genuine Natural Compounds