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Andrographidine E

CAT: 0013-GTR19227656-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227656-01Size:1 mg
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Description
Andrographidine E
CAS Number
113963-41-0
Smiles
O (C) C1=C2C (=C (O[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) C=C1OC) C (=O) C=C (O2) C4=C (OC) C=CC=C4
Molecular Formula
C24H26O11
Molecular Weight
490.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7,8-dimethoxy-2-(2-methoxyphenyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one

Andrographidine E has been reported in Andrographis with data available.

CAS Number113963-41-0
PubChem CID5318498
IUPAC Name7,8-dimethoxy-2-(2-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC24H26O11
Molecular Weight490.5
XLogP0.9
Topological Polar Surface Area153
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity760
SMILES
COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
InChI
InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3/t17-,19-,20+,21-,24-/m1/s1
InChIKey
KJWPVIVMWLREST-UKMCQSRUSA-N
Chemical Structure
2D Structure
2D structure of 7,8-dimethoxy-2-(2-methoxyphenyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
CAS: 113963-41-0
CID: 5318498
Formula: C24H26O11
MW: 490.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.5
XLogP30.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass490.14751164
Monoisotopic Mass490.14751164
Topological Polar Surface Area153 Ų
Heavy Atom Count35
Formal Charge0
Complexity760
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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