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Bergenin monohydrate

CAT: 0063-40039741-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0063-40039741-25mgSize:25 mg
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CAS Number
108032-11-7
Molecular Formula
C14H16O9 · H2O
Molecular Weight
346.29
Formulation
C14H16O9 · H2O

Chemical Information

Bergenin hydrate
CAS Number108032-11-7
PubChem CID201412
IUPAC Name(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;hydrate
Molecular FormulaC14H18O10
Molecular Weight346.29
Topological Polar Surface Area147
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity458
SMILES
COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O.O
InChI
InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2/t6-,8-,10+,12+,13-;/m1./s1
InChIKey
QCWSXSAFDSGKAT-YOKSUNLASA-N
Chemical Structure
2D Structure
2D structure of Bergenin hydrate
CAS: 108032-11-7
CID: 201412
Formula: C14H18O10
MW: 346.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.29
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass346.08999677
Monoisotopic Mass346.08999677
Topological Polar Surface Area147 Ų
Heavy Atom Count24
Formal Charge0
Complexity458
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-205601Bergenin monohydrate
N1369-20Bergenin

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