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Chrysophanol triglucoside

CAT: 0013-GTR19189819Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189819Size:1 mg
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Description
Chrysophanol triglucoside
CAS Number
120181-07-9
Field of Research
Metabolism Research
Smiles
Cc1cc (O[C@@H]2O[C@H] (CO[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O[C@@H]4O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]4O) [C@H]3O) [C@@H] (O) [C@H] (O) [C@H]2O) c2C (=O) c3c (O) cccc3C (=O) c2c1
Molecular Formula
C33H40O19
Molecular Weight
740.664
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Chrysophanol triglucoside

Chrysophanol triglucoside has been reported in Senna obtusifolia and Senna tora with data available.

CAS Number120181-07-9
PubChem CID5317697
IUPAC Name1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione
Molecular FormulaC33H40O19
Molecular Weight740.7
XLogP-2.5
Topological Polar Surface Area312
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count9
Heavy Atom Count52
Formal Charge0
Complexity1240
SMILES
CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
InChI
InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3/t15-,16-,17-,21-,22-,23-,25+,26+,27-,28-,29-,30+,31-,32-,33+/m1/s1
InChIKey
SOWISUOFXLRAML-VULFOYAMSA-N
Chemical Structure
2D Structure
2D structure of Chrysophanol triglucoside
CAS: 120181-07-9
CID: 5317697
Formula: C33H40O19
MW: 740.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight740.7
XLogP3-2.5
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count9
Exact Mass740.21637904
Monoisotopic Mass740.21637904
Topological Polar Surface Area312 Ų
Heavy Atom Count52
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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