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Vaccarin

CAT: 0926-FV73884-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FV73884-04Size:100 mg
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CAS Number
53452-16-7
MDL Number
MFCD20487836
Smiles
C1[C@@H] ([C@@H] ([C@H] ([C@@H] (O1) O[C@@H]2[C@H] ([C@@H] ([C@H] (O[C@H]2C3=C (C4=C (C=C3O) OC (=CC4=O) C5=CC=C (C=C5) O[C@H]6[C@@H] ([C@H] ([C@@H] ([C@H] (O6) CO) O) O) O) O) CO) O) O) O) O) O
Molecular Formula
C32H38O19
Molecular Weight
726.63 g/mol
Controlled
No

Chemical Information

Vaccarin

Vaccarin is a glycoside and a member of flavonoids.

CAS Number53452-16-7
PubChem CID71307582
IUPAC Name6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Molecular FormulaC32H38O19
Molecular Weight726.6
XLogP-3.1
Topological Polar Surface Area315
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count8
Heavy Atom Count51
Formal Charge0
Complexity1220
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31-,32+/m0/s1
InChIKey
GYIKGLVKALOGDP-HLEFUGOVSA-N
Chemical Structure
2D Structure
2D structure of Vaccarin
CAS: 53452-16-7
CID: 71307582
Formula: C32H38O19
MW: 726.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight726.6
XLogP3-3.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count8
Exact Mass726.20072898
Monoisotopic Mass726.20072898
Topological Polar Surface Area315 Ų
Heavy Atom Count51
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A14749-10Vaccarin 10mg
372053Vaccarin discontinued

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