pyridin-1-ium (1S,10R,11S,14R,15S)-14-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl sulfate

• ChemBase ID: 168075
• Molecular Formular: C27H31NO6S
• Molecular Mass: 497.60314
• Monoisotopic Mass: 497.18720872
• SMILES: c1cc[nH+]cc1.c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@](CC2)(C#C)OC(=O)C)C)OS(=O)(=O)[O-]
• Canonical SMILES: c1ccc[nH+]c1.C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-])OC(=O)C
• InChI: InChI=1S/C22H26O6S.C5H5N/c1-4-22(27-14(2)23)12-10-20-19-7-5-15-13-16(28-29(24,25)26)6-8-17(15)18(19)9-11-21(20,22)3;1-2-4-6-5-3-1/h1,6,8,13,18-20H,5,7,9-12H2,2-3H3,(H,24,25,26);1-5H/t18-,19-,20+,21+,22+;/m1./s1
• InChIKey: KWAJWODQPJZFKR-YLYYYEHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-1-ium (1S,10R,11S,14R,15S)-14-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl sulfate
• IUPAC Traditional name: pyridium (1S,10R,11S,14R,15S)-14-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl sulfate
• Synonyms: Ethynyl Estradiol 17-Acetate 3-Sulfate Pyridinium Salt

Database IDs

• PubChem SID: 162262207
• PubChem CID: 71316361

CALCULATED PROPERTIES

• Acid pKa: -1.7479975
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4867722
• LogD (pH = 7.4): 1.4867665
• Log P: 3.8631651
• Molar Refractivity: 105.3961 cm^3
• Polarizability: 42.350117 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid