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Dehydroandrographolide succinate

CAT: 0013-GTR19159402-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159402-02Size:200 mg
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Description
Dehydroandrographolide Succinate is a traditional Chinese medicine used in the treatment of pneumonia, respiratory tract infection.
CAS Number
786593-06-4
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (187.77 mM)
Smiles
O=C (O) CCC (=O) O[C@@H]3CC[C@@]2 (C) [C@H] (/C=C/C1=CCOC1=O) C (=C) CC[C@@H]2[C@]3 (C) COC (=O) CCC (=O) O
Molecular Formula
C28H36O10
Molecular Weight
532.58
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Dehydroandrographolide succinate
CAS Number786593-06-4
PubChem CID6540717
IUPAC Name4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
Molecular FormulaC28H36O10
Molecular Weight532.6
XLogP2.7
Topological Polar Surface Area154
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count38
Formal Charge0
Complexity1060
SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O
InChI
InChI=1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20+,21-,27+,28+/m1/s1
InChIKey
YTHKMAIVPFVDNU-GPTWTFMPSA-N
Chemical Structure
2D Structure
2D structure of Dehydroandrographolide succinate
CAS: 786593-06-4
CID: 6540717
Formula: C28H36O10
MW: 532.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.6
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass532.23084734
Monoisotopic Mass532.23084734
Topological Polar Surface Area154 Ų
Heavy Atom Count38
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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