ammonium (1S,10R,11S,14S,15S)-15-methyl-14-{[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl sulfate

• ChemBase ID: 168258
• Molecular Formular: C31H43NO14S
• Molecular Mass: 685.73642
• Monoisotopic Mass: 685.24042606
• SMILES: [NH4+].O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)C)S(=O)(=O)[O-]
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)OS(=O)(=O)[O-])[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C.[NH4+]
• InChI: InChI=1S/C31H40O14S.H3N/c1-15(32)40-25-26(41-16(2)33)28(42-17(3)34)30(44-27(25)29(35)39-5)43-24-11-10-23-22-8-6-18-14-19(45-46(36,37)38)7-9-20(18)21(22)12-13-31(23,24)4;/h7,9,14,21-28,30H,6,8,10-13H2,1-5H3,(H,36,37,38);1H3/t21-,22-,23+,24+,25+,26+,27+,28-,30-,31+;/m1./s1
• InChIKey: DMKHQOYBHXHTRK-DDCGRXBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium (1S,10R,11S,14S,15S)-15-methyl-14-{[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl sulfate
• IUPAC Traditional name: ammonium (1S,10R,11S,14S,15S)-15-methyl-14-{[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl sulfate
• Synonyms: 3-Sulfate-(17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl 2,3,4-triacetate-β-D-glucopyranosiduronic Acid Methyl Ester; 17β-Estradiol 3-Sulfate 17-(2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester) Ammonium Salt

Database IDs

• PubChem SID: 162262390
• PubChem CID: 71316478

CALCULATED PROPERTIES

• Acid pKa: -1.7460737
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 0.9125042
• LogD (pH = 7.4): 0.9124984
• Log P: 3.2888973
• Molar Refractivity: 153.2791 cm^3
• Polarizability: 63.257458 Å^3
• Polar Surface Area: 190.09 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Beige Solid

DETAILS

Toronto Research Chemicals - E888820

7β-Estradiol (E888000) derivative.