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

• ChemBase ID: 168254
• Molecular Formular: C38H46O11
• Molecular Mass: 678.76524
• Monoisotopic Mass: 678.30401229
• SMILES: 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)Cc1ccccc1
• 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)OCc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H46O11/c1-21(39)45-32-33(46-22(2)40)35(47-23(3)41)37(49-34(32)36(42)43-5)48-31-16-15-30-29-13-11-25-19-26(44-20-24-9-7-6-8-10-24)12-14-27(25)28(29)17-18-38(30,31)4/h6-10,12,14,19,28-35,37H,11,13,15-18,20H2,1-5H3/t28-,29-,30+,31+,32+,33+,34+,35-,37-,38+/m1/s1
• InChIKey: FNEMHHUYYPYPOD-YRRBPLPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,10R,11S,14S,15S)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl]oxy}oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,10R,11S,14S,15S)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl]oxy}oxane-2-carboxylate
• Synonyms: 3-(Benzyloxy)estra-1,3,5(10)-trien-17β-yl-β-D-glucopyranosiduronic Acid Methyl Ester Triacetate; 3-(Benzyloxy)-17β-(β-D-glucopyranuronosyloxy)-estra-1,3,5(10)-triene Methyl Ester Triacetate; 17β-Estradiol 3-O-Benzyl 17-(2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester)

Database IDs

• CAS Number: 14364-98-8
• PubChem SID: 162262386
• PubChem CID: 71316476

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.6345778
• LogD (pH = 7.4): 5.6345778
• Log P: 5.6345778
• Molar Refractivity: 173.5039 cm^3
• Polarizability: 69.93132 Å^3
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E888160

7β-Estradiol (E888000) derivative.