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Diosmin Impurity 8

CAT: 1596-AR-D07178-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D07178-06Size:250 Units
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CAS Number
28719-21-3
Molecular Formula
C30H38O15
Molecular Weight
638.62
API Name
Diosmin

Chemical Information

5,3'-Dimethyl hesperidin
CAS Number28719-21-3
PubChem CID100946327
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-5-methoxy-7-[(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]oxy-2,3-dihydrochromen-4-one
Molecular FormulaC30H38O15
Molecular Weight638.6
XLogP-1
Topological Polar Surface Area212
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity972
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=CC4=C(C(=O)C[C@H](O4)C5=CC(=C(C=C5)OC)OC)C(=C3)OC)O)O)O)O)O)O
InChI
InChI=1S/C30H38O15/c1-12-23(32)25(34)27(36)29(42-12)41-11-21-24(33)26(35)28(37)30(45-21)43-14-8-19(40-4)22-15(31)10-17(44-20(22)9-14)13-5-6-16(38-2)18(7-13)39-3/h5-9,12,17,21,23-30,32-37H,10-11H2,1-4H3/t12-,17-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
InChIKey
HGNGSTGMDVMUMT-IPVBXYCWSA-N
Chemical Structure
2D Structure
2D structure of 5,3'-Dimethyl hesperidin
CAS: 28719-21-3
CID: 100946327
Formula: C30H38O15
MW: 638.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.6
XLogP3-1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass638.22107050
Monoisotopic Mass638.22107050
Topological Polar Surface Area212 Ų
Heavy Atom Count45
Formal Charge0
Complexity972
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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