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

• ChemBase ID: 159262
• Molecular Formular: C33H42O12
• Molecular Mass: 630.67938
• Monoisotopic Mass: 630.26762678
• SMILES: O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OC(=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@H]3OC(=O)C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H42O12/c1-16(34)40-26-12-11-25-24-9-7-20-15-21(8-10-22(20)23(24)13-14-33(25,26)5)44-32-30(43-19(4)37)28(42-18(3)36)27(41-17(2)35)29(45-32)31(38)39-6/h8,10,15,23-30,32H,7,9,11-14H2,1-6H3/t23-,24-,25+,26-,27+,28+,29+,30-,32-,33+/m1/s1
• InChIKey: RWNQOWSIOCGYAE-DBXQIJSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,10R,11S,14R,15S)-14-(acetyloxy)-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,14R,15S)-14-(acetyloxy)-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: (17β)-17-Acetoxyestra-1,3,5(10)-trien-3-yl Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester; 17-Acetyl-estradiol Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester; 17β-Acetyl-estradiol 3-(Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester)

Database IDs

• CAS Number: 59495-70-4
• PubChem SID: 162253397
• PubChem CID: 71312884

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.7081034
• LogD (pH = 7.4): 3.7081034
• Log P: 3.7081034
• Molar Refractivity: 153.2916 cm^3
• Polarizability: 62.361546 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A173825

A protected metabolite of Estradiol (E888000).