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Troxerutin

CAT: 0926-OT15980-02Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-OT15980-02Size:100 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7085-55-4
Synonyms
2-[3,4-bis (2-Hydroxyethoxy) phenyl]-5-hydroxy-7- (2-hydroxyethoxy) -4-oxo-4H-chromen-3-yl 6-O- (6-deoxy-b-D-mannopyranosyl) -b-D-glucopyr anoside; Trihydroxyethylrutin;3?,4?,7-Tris[O- (2-hydroxyethyl) ]rutin
MDL Number
MFCD00893813
Smiles
C[C@H]1[C@@H] ([C@H] ([C@H] ([C@@H] (O1) OC[C@@H]2[C@H] ([C@@H] ([C@H] ([C@@H] (O2) OC3=C (OC4=CC (=CC (=C4C3=O) O) OCCO) C5=CC (=C (C=C5) OCCO) OCCO) O) O) O) O) O) O
Molecular Formula
C33H42O19
Molecular Weight
742.68 g/mol
Controlled
No

Chemical Information

Troxerutin

Troxerutin has been used in trials studying the treatment of Chronic Venous Insufficiency.

CAS Number7085-55-4
PubChem CID5486699
IUPAC Name2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular FormulaC33H42O19
Molecular Weight742.7
XLogP-2.4
Topological Polar Surface Area293
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count19
Rotatable Bond Count15
Heavy Atom Count52
Formal Charge0
Complexity1170
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O
InChI
InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1
InChIKey
IYVFNTXFRYQLRP-VVSTWUKXSA-N
Chemical Structure
2D Structure
2D structure of Troxerutin
CAS: 7085-55-4
CID: 5486699
Formula: C33H42O19
MW: 742.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight742.7
XLogP3-2.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count19
Rotatable Bond Count15
Exact Mass742.23202911
Monoisotopic Mass742.23202911
Topological Polar Surface Area293 Ų
Heavy Atom Count52
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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