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14-Deoxy-11,12-didehydroandrographolide

CAT: 0127-BUP08761-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08761-01Size:5 mg
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CAS Number
42895-58-9
Synonyms
AP10, 14-dehydro Andrographolide
Purity
=98%
Smiles
CC1(CO)C(O)CCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12

Chemical Information

14-Deoxy-11,12-dehydroandrographolide

14-Deoxy-11,12-didehydroandrographolide is a natural product found in Andrographis paniculata. It has a role as a metabolite.

CAS Number42895-58-9
PubChem CID5708351
IUPAC Name4-[(E)-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]ethenyl]-2H-furan-5-one
Molecular FormulaC20H28O4
Molecular Weight332.4
XLogP3.2
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity605
SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O
InChI
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1
InChIKey
XMJAJFVLHDIEHF-CRBRZBHVSA-N
Chemical Structure
2D Structure
2D structure of 14-Deoxy-11,12-dehydroandrographolide
CAS: 42895-58-9
CID: 5708351
Formula: C20H28O4
MW: 332.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass332.19875937
Monoisotopic Mass332.19875937
Topological Polar Surface Area66.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity605
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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