potassium (9R)-3-hydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaen-4-yl sulfate

• ChemBase ID: 160761
• Molecular Formular: C17H16KNO5S
• Molecular Mass: 385.47594
• Monoisotopic Mass: 385.0386253
• SMILES: c1(ccc2c(c1O)c1c3[C@@H](C2)N(CCc3ccc1)C)OS(=O)(=O)[O-].[K+]
• Canonical SMILES: CN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C17H17NO5S.K/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(17(19)16(11)12)23-24(20,21)22;/h2-6,13,19H,7-9H2,1H3,(H,20,21,22);/q;+1/p-1/t13-;/m1./s1
• InChIKey: VXULCXDYJDAMQK-BTQNPOSSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (9R)-3-hydroxy-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,13,15-hexaen-4-yl sulfate
• IUPAC Traditional name: potassium (9R)-3-hydroxy-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,13,15-hexaen-4-yl sulfate
• Synonyms: (6aR)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol 10-Sulfate Potassium Salt; (R)-Apomorphine-10-sulfate Potassium Salt

Database IDs

• PubChem SID: 162254896
• PubChem CID: 71313470

CALCULATED PROPERTIES

• Acid pKa: -1.8849446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7889858
• LogD (pH = 7.4): 1.6508867
• Log P: 1.7911633
• Molar Refractivity: 88.8582 cm^3
• Polarizability: 36.173203 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A727515

A derivative of (R)-Apomorphine (A727500).