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Troxerutin Impurity 11

CAT: 1596-AR-T06102-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAS Number
125092-04-8
Synonyms
5,7-Dihydroxy-2- (4-hydroxy-3- (2-hydroxyethoxy) phenyl) -3- (((2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- ((((2R,3R,4R,5R,6S) -3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) methyl) tetrahydro-2H-pyran-2-yl) oxy) -4H-chromen-4-one
Molecular Formula
C29H34O17
Molecular Weight
654.57
API Name
Troxerutin

Chemical Information

3'-O-(beta-Hydroxyethyl)rutoside
CAS Number125092-04-8
PubChem CID72710791
IUPAC Name5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-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 FormulaC29H34O17
Molecular Weight654.6
XLogP-1.6
Topological Polar Surface Area275
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity1070
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)O)C5=CC(=C(C=C5)O)OCCO)O)O)O)O)O)O
InChI
InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-14(33)7-12(31)8-16(18)44-26(27)11-2-3-13(32)15(6-11)41-5-4-30/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1
InChIKey
KMQBDKNWNLORNQ-BDAFLREQSA-N
Chemical Structure
2D Structure
2D structure of 3'-O-(beta-Hydroxyethyl)rutoside
CAS: 125092-04-8
CID: 72710791
Formula: C29H34O17
MW: 654.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight654.6
XLogP3-1.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Exact Mass654.17959961
Monoisotopic Mass654.17959961
Topological Polar Surface Area275 Ų
Heavy Atom Count46
Formal Charge0
Complexity1070
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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