methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(2-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl)oxy]oxane-2-carboxylate

• ChemBase ID: 173425
• Molecular Formular: C47H57NO13SSi
• Molecular Mass: 904.10488
• Monoisotopic Mass: 903.33198842
• SMILES: c1(ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O[Si](C(C)(C)C)(C)C)O[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)sc(c3C(=O)c2ccc(cc2)OCCN2CCCCC2)c2ccc(cc2)O[Si](C(C)(C)C)(C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C47H57NO13SSi/c1-28(49)56-40-41(57-29(2)50)43(58-30(3)51)46(60-42(40)45(53)54-7)59-35-21-22-36-37(27-35)62-44(32-15-19-34(20-16-32)61-63(8,9)47(4,5)6)38(36)39(52)31-13-17-33(18-14-31)55-26-25-48-23-11-10-12-24-48/h13-22,27,40-43,46H,10-12,23-26H2,1-9H3/t40-,41-,42-,43+,46+/m0/s1
• InChIKey: NOATULMQVVEPQO-BJWFOKEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(2-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl)oxy]oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(2-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl)oxy]oxane-2-carboxylate
• Synonyms: 2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]phenyl]-3-[4-[2-(1-piperidinyl)ethoxy]benzoyl]benzo[b]thien-6-yl, β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate; Methyl-1-(4'-tert-butyldimethylsylyl-6-hydroxyraloxifene)-2,3,4-tri-O-acetyl-β-D-glycopyranuronate

Database IDs

• CAS Number: 174264-49-4
• PubChem SID: 164229335
• PubChem CID: 15337086

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 4.112662
• LogD (pH = 7.4): 5.898737
• Log P: 6.6064
• Molar Refractivity: 229.5635 cm^3
• Polarizability: 95.79715 Å^3
• Polar Surface Area: 162.43 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Orange Foam

DETAILS

Toronto Research Chemicals - M294408

An intermediate in the synthesis for the metabolite of Raloxifene, a nonsteroidal estrogen receptor mixed agonist/antagonist.