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Andrographidine A

CAT: 0926-NEA96337-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-NEA96337-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113963-37-4
Smiles
C1C2C1CN (C2) CCO
Molecular Formula
C23H26O10
Molecular Weight
462.40 g/mol
Controlled
No

Chemical Information

Andrographidin A

Andrographidin A is a glycoside and a member of flavonoids.

CAS Number113963-37-4
PubChem CID13963762
IUPAC Name(2S)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular FormulaC23H26O10
Molecular Weight462.4
XLogP0.7
Topological Polar Surface Area144
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity655
SMILES
COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1
InChIKey
HTJQSWAVTHDBPX-PHKHNSMASA-N
Chemical Structure
2D Structure
2D structure of Andrographidin A
CAS: 113963-37-4
CID: 13963762
Formula: C23H26O10
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
XLogP30.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass462.15259702
Monoisotopic Mass462.15259702
Topological Polar Surface Area144 Ų
Heavy Atom Count33
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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CatalogName
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