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(E) -4-Hydroxy tamoxifen O-β-D-glucuronide

CAT: 0024-sc-488279Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-488279Size:2.5 mg
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CAS Number
152764-51-7

Chemical Information

4-[(1E)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenyl beta-D-glucopyranosiduronic acid
CAS Number152764-51-7
PubChem CID71749358
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC32H37NO8
Molecular Weight563.6
XLogP2.9
Topological Polar Surface Area129
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity843
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/C4=CC=CC=C4
InChI
InChI=1S/C32H37NO8/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(15-11-21)39-19-18-33(2)3)22-12-16-24(17-13-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25+/t27-,28-,29+,30-,32+/m0/s1
InChIKey
SSRNQFUJUAOPJD-OFKVRPASSA-N
Chemical Structure
2D Structure
2D structure of 4-[(1E)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenyl beta-D-glucopyranosiduronic acid
CAS: 152764-51-7
CID: 71749358
Formula: C32H37NO8
MW: 563.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.6
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass563.25191714
Monoisotopic Mass563.25191714
Topological Polar Surface Area129 Ų
Heavy Atom Count41
Formal Charge0
Complexity843
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
014537(E) -4-Hydroxy Tamoxifen O-β-D-Glucuronide
014538(Z) -4-Hydroxy Tamoxifen O-β-D-Glucuronide
TRC-H954760-2.5MG(E)-4-Hydroxy Tamoxifen O-beta-D-Glucuronide
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432718-014-Hydroxy-β-Carboxy Tamoxifen O-Glucuronide
014533(E) -3-Hydroxy Tamoxifen O-β-D-Glucuronide
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TRC-T006055-50MG4-Hydroxy-beta-Carboxy Tamoxifen O-Glucuronide
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