methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,10R,11S,14S,15S)-14-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylate

• ChemBase ID: 168076
• Molecular Formular: C35H42O12
• Molecular Mass: 654.70078
• Monoisotopic Mass: 654.26762678
• SMILES: O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(C#C)OC(=O)C)C)[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@]3(C#C)OC(=O)C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H42O12/c1-8-35(47-21(5)39)16-14-27-26-11-9-22-17-23(10-12-24(22)25(26)13-15-34(27,35)6)45-33-31(44-20(4)38)29(43-19(3)37)28(42-18(2)36)30(46-33)32(40)41-7/h1,10,12,17,25-31,33H,9,11,13-16H2,2-7H3/t25-,26-,27+,28+,29+,30+,31-,33-,34+,35-/m1/s1
• InChIKey: ZXMVMOYDVQLQJF-IFWVSRNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,10R,11S,14S,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]oxy}oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,10R,11S,14S,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]oxy}oxane-2-carboxylate
• Synonyms: (17α)-17-(Acetyloxy)-19-norpregna-1,3,5(10)-trien-20-yn-3-yl-β-D-Glucopyranosiduronic Acid Methyl Ester Triacetate; Ethynyl Estradiol 17-Acetate 3-(2',3',4'-Tri-O-acetyl)-β-D-glucuronide Methyl Ester

Database IDs

• CAS Number: 242130-33-2
• PubChem SID: 162262208
• PubChem CID: 71316363

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.8599553
• LogD (pH = 7.4): 3.8599553
• Log P: 3.8599553
• Molar Refractivity: 160.7614 cm^3
• Polarizability: 64.93579 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E685140

Intermediate for the preparation of Ethynylestradiol 3-β-D-Glucuronid.