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14-Deoxy-11-oxoandrographolide

CAT: 0931-TN2463-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2463-01Size:1 mg
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CAS Number
42895-57-8
Target
Others
Related Pathways
Others
Bioactivity
14-Deoxy-11-oxoandrographolide is a natural product from Andrographis paniculata
Smiles
C[C@]12[C@@]([C@@](CO)(C)[C@H](O)CC1)(CCC(=C)[C@H]2C(CC=3C(=O)OCC3)=O)[H]
Molecular Formula
C20H28O5
Molecular Weight
348.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

14-Deoxy-11-oxoandrographolide

14-Deoxy-11-oxoandrographolide has been reported in Andrographis paniculata with data available.

CAS Number42895-57-8
PubChem CID9975052
IUPAC Name4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one
Molecular FormulaC20H28O5
Molecular Weight348.4
XLogP2.1
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity636
SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C(=O)CC3=CCOC3=O)(C)CO)O
InChI
InChI=1S/C20H28O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,15-17,21,23H,1,4-6,8-11H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1
InChIKey
WZHWNAKOQGIEEB-NDLGOLERSA-N
Chemical Structure
2D Structure
2D structure of 14-Deoxy-11-oxoandrographolide
CAS: 42895-57-8
CID: 9975052
Formula: C20H28O5
MW: 348.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.4
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass348.19367399
Monoisotopic Mass348.19367399
Topological Polar Surface Area83.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity636
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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Alternative Products

CatalogName
MBS578683014-Deoxy-11-oxoandrographolide
TTE131914-Deoxy-11-hydroxyandrographolide
TTE131814-Deoxy-11,12-didehydroandrographiside
TB0210414-Deoxy-11,12-didehydroandrographolide
SM5172-5mg14-Deoxy-11, 12-didehydroandrographolide
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