(1S,4R,5R,7S,11R)-8-(benzoyloxy)-13-[2-(benzoyloxy)ethyl]-6-hydroxy-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadec-13-en-13-ium chloride

• ChemBase ID: 186321
• Molecular Formular: C35H42ClNO5
• Molecular Mass: 592.16468
• Monoisotopic Mass: 591.27515113
• SMILES: [C@]123C([C@]45C([C@](C[N+](=C4)CCOC(=O)c4ccccc4)(CCC5)C)CC2OC(=O)c2ccccc2)C[C@H](C3)[C@H](C1O)C.[Cl-]
• Canonical SMILES: O=C(c1ccccc1)OCC[N+]1=C[C@]23C([C@@](C1)(C)CCC2)CC([C@]12C3C[C@H](C1)[C@H](C2O)C)OC(=O)c1ccccc1.[Cl-]
• InChI: InChI=1S/C35H42NO5.ClH/c1-23-26-18-28-34-15-9-14-33(2,21-36(22-34)16-17-40-31(38)24-10-5-3-6-11-24)27(34)19-29(35(28,20-26)30(23)37)41-32(39)25-12-7-4-8-13-25;/h3-8,10-13,22-23,26-30,37H,9,14-21H2,1-2H3;1H/q+1;/p-1/t23-,26-,27?,28?,29?,30?,33+,34+,35-;/m1./s1
• InChIKey: WOJKMFVBVBHSMC-LHFVYCBYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,5R,7S,11R)-8-(benzoyloxy)-13-[2-(benzoyloxy)ethyl]-6-hydroxy-5,11-dimethyl-13-azapentacyclo[9.3.3.1^4,^7.0^1,^1^0.0^2,^7]octadec-13-en-13-ium chloride
• IUPAC Traditional name: (1S,4R,5R,7S,11R)-8-(benzoyloxy)-13-[2-(benzoyloxy)ethyl]-6-hydroxy-5,11-dimethyl-13-azapentacyclo[9.3.3.1^4,^7.0^1,^1^0.0^2,^7]octadec-13-en-13-ium chloride

Database IDs

• PubChem SID: 164242231
• PubChem CID: 44655543

CALCULATED PROPERTIES

• Acid pKa: 14.396724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.426798
• LogD (pH = 7.4): 2.426799
• Log P: 2.426798
• Molar Refractivity: 167.5288 cm^3
• Polarizability: 61.743454 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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