16-hydroxy-17-methoxy-5,7-dioxa-1λ5-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-1-ylium hydrogen sulfate

• ChemBase ID: 183140
• Molecular Formular: C19H17NO8S
• Molecular Mass: 419.40518
• Monoisotopic Mass: 419.06748751
• SMILES: [n+]12c(c3c(cc(c(c3)O)OC)CC2)cc2c(c1)c1c(OCO1)cc2.S(=O)(=O)([O-])O
• Canonical SMILES: [O-]S(=O)(=O)O.COc1cc2CC[n+]3c(c2cc1O)cc1c(c3)c2OCOc2cc1
• InChI: InChI=1S/C19H15NO4.H2O4S/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21;1-5(2,3)4/h2-3,6-9H,4-5,10H2,1H3;(H2,1,2,3,4)
• InChIKey: TZVWYAZHWSGHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-hydroxy-17-methoxy-5,7-dioxa-1λ^5-azapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-1-ylium hydrogen sulfate
• IUPAC Traditional name: 16-hydroxy-17-methoxy-5,7-dioxa-1λ^5-azapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-1-ylium hydrogensulfate

Database IDs

• PubChem SID: 164239050
• PubChem CID: 52993287

CALCULATED PROPERTIES

• Acid pKa: 9.550273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4292448
• LogD (pH = 7.4): -1.4322467
• Log P: -1.4292064
• Molar Refractivity: 89.041 cm^3
• Polarizability: 36.535362 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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