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Diethyl Stilbestrol beta-D-Glucuronide

CAT: 0572-TRC-D445020-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D445020-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2408-40-4
Hazard Statement
May be harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CC\C(=C(\CC)/c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc1)\c3ccc(O)cc3
Molecular Formula
C24 H28 O8
Molecular Weight
444.47
InChI
InChI=1S/C24H28O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,19-22,24-28H,3-4H2,1-2H3,(H,29,30)/b18-17+/t19-,20-,21+,22-,24+/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]oxane-2-carboxylic acid
Shipping Conditions
Ice Packs
Storage Conditions
-20°C

Chemical Information

Diethylstilbestrol monoglucuronide

metabolite of diethylstilbestrol; RN given refers to (E)-isomer

CAS Number2408-40-4
PubChem CID10411193
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]oxane-2-carboxylic acid
Molecular FormulaC24H28O8
Molecular Weight444.5
XLogP4
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity648
SMILES
CC/C(=C(/CC)\C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C3=CC=C(C=C3)O
InChI
InChI=1S/C24H28O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,19-22,24-28H,3-4H2,1-2H3,(H,29,30)/b18-17+/t19-,20-,21+,22-,24+/m0/s1
InChIKey
LJMPVHCKUXKZAV-PDSLVOJVSA-N
Chemical Structure
2D Structure
2D structure of Diethylstilbestrol monoglucuronide
CAS: 2408-40-4
CID: 10411193
Formula: C24H28O8
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
XLogP34
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass444.17841785
Monoisotopic Mass444.17841785
Topological Polar Surface Area137 Ų
Heavy Atom Count32
Formal Charge0
Complexity648
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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