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Gardoside

CAT: 0926-ECA83576-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-ECA83576-03Size:10 mg
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CAS Number
54835-76-6
Smiles
C1=CC (=C (C=C1F) F) C2=CC (=CC (=C2) Br) O
Molecular Formula
C16H22O10
Molecular Weight
374.34 g/mol
Controlled
No

Chemical Information

Gardoside

Gardoside is a glycoside.

CAS Number54835-76-6
PubChem CID46173850
IUPAC Name(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Molecular FormulaC16H22O10
Molecular Weight374.34
XLogP-2.5
Topological Polar Surface Area166
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity604
SMILES
C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1
InChIKey
JSKCJJNYSGWZDU-RQJSCMEKSA-N
Chemical Structure
2D Structure
2D structure of Gardoside
CAS: 54835-76-6
CID: 46173850
Formula: C16H22O10
MW: 374.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.34
XLogP3-2.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass374.12129689
Monoisotopic Mass374.12129689
Topological Polar Surface Area166 Ų
Heavy Atom Count26
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
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CatalogName
BUP24097-01Gardoside
MBS5801708Gardoside methyl ester

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