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7-Neohesperidosides

CAT: 1410-M31700-01Size: 1 EachDry Ice: NoHazardous: No
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Description
7-Neohesperidosides is a natral product from Citrus aurantium L.
CAS Number
28383-41-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
626.6
Molecular Formula
C28H34O16
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

7-Neohesperidosides
CAS Number28383-41-7
PubChem CID134715152
IUPAC Name(2R,3R)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Molecular FormulaC28H34O16
Molecular Weight626.6
XLogP-1.1
Topological Polar Surface Area255
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity972
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)O[C@@H]([C@H](C4=O)O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C28H34O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)41-11-6-13(31)17-15(7-11)42-25(23(37)20(17)34)10-3-4-14(39-2)12(30)5-10/h3-7,9,16,18-19,21-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23-,24+,25+,26+,27-,28+/m0/s1
InChIKey
OWOPLXKZQIHNFD-KURXTFFSSA-N
Chemical Structure
2D Structure
2D structure of 7-Neohesperidosides
CAS: 28383-41-7
CID: 134715152
Formula: C28H34O16
MW: 626.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight626.6
XLogP3-1.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass626.18468499
Monoisotopic Mass626.18468499
Topological Polar Surface Area255 Ų
Heavy Atom Count44
Formal Charge0
Complexity972
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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