(1S,11S,18S,20R,21R,22S)-17-methyl-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 methyl sulfate

• ChemBase ID: 193474
• Molecular Formular: C23H28N2O6S
• Molecular Mass: 460.54322
• Monoisotopic Mass: 460.16680763
• SMILES: [C@]123[C@H]4N(C(=O)C[C@H]5[C@@H]4[C@H]4C(=CCO5)C[N+]([C@@H]1C4)(CC3)C)c1c2cccc1.S(=O)(=O)([O-])OC
• Canonical SMILES: O=C1C[C@@H]2OCC=C3[C@@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N+]([C@@H]1C4)(C3)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C22H25N2O2.CH4O4S/c1-24-8-7-22-15-4-2-3-5-16(15)23-19(25)11-17-20(21(22)23)14(10-18(22)24)13(12-24)6-9-26-17;1-5-6(2,3)4/h2-6,14,17-18,20-21H,7-12H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t14?,17-,18?,20-,21-,22+,24?;/m0./s1
• InChIKey: ANSXEDKJVXDELF-JIXRRECNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,18S,20R,21R,22S)-17-methyl-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 methyl sulfate
• IUPAC Traditional name: (1S,11S,18S,20R,21R,22S)-17-methyl-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 methyl sulfate(1-)

Database IDs

• PubChem SID: 164249384
• PubChem CID: 52993778

CALCULATED PROPERTIES

• Acid pKa: 17.237383
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.2358153
• LogD (pH = 7.4): -3.2358153
• Log P: -3.2358153
• Molar Refractivity: 110.4213 cm^3
• Polarizability: 38.52601 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3OSO3-
• Classification: Derivatives & analogs of Natural Compounds