17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-21-ium hydrogen sulfate

• ChemBase ID: 185664
• Molecular Formular: C21H19NO8S
• Molecular Mass: 445.44246
• Monoisotopic Mass: 445.08313757
• SMILES: [n+]1(c2c(c3c(c1)c(c(cc3)OC)OC)ccc1c2cc2c(c1)OCO2)C.S(=O)(=O)([O-])O
• Canonical SMILES: [O-]S(=O)(=O)O.COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H18NO4.H2O4S/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;1-5(2,3)4/h4-10H,11H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: ZKALVUWQQPLSDA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-21-ium hydrogen sulfate
• IUPAC Traditional name: chelerythrine hydrogensulfate

Database IDs

• PubChem SID: 164241574
• PubChem CID: 13394150

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8820726
• LogD (pH = 7.4): -0.8820726
• Log P: -0.8820726
• Molar Refractivity: 97.9779 cm^3
• Polarizability: 41.55171 Å^3
• Polar Surface Area: 40.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HSO4-
• Classification: Rare Genuine Natural Compounds