chempirical

Dehydroandrographolide

C20H28O4CAS 134418-28-3332.44 g/mol

Open in Covalent MOL file
OHOHOO
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C20H28O4
Molar mass
332.44 g/mol
Exact mass
332.1988 Da
logP
3.12Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3
Stereocentres
S, R, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
134418-28-3
SMILES
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C/C=C1C=COC1=O
InChIKey
YIIRVUDGRKEWBV-CZUXAOBFSA-N
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/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16-,17+,19-,20-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 2(3H)-Furanone, 3-[2-[(1S,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]-, (3E)-
  • 2(3H)-Furanone, 3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]-, [1R-[1α,2α,4aα,5β(E),8aβ]]-
  • (3E)-3-[2-[(1S,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]-2(3H)-furanone

Work with Dehydroandrographolide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Andrographolide5508-58-768 % similar Deoxyandrographolide4176-97-064 % similar Hederagenin465-99-636 % similar Soyasapogenol B595-15-335 % similar Gymnemagenin22467-07-835 % similar Neoandrographolide27215-14-135 % similar 23-Hydroxybetulinic acid85999-40-235 % similar Rotundic acid20137-37-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Carnosic acid3650-09-7 14-Deoxy-11,12-dehydroandrographolide42895-58-9 20-Deoxyingenol54706-99-9

Elsewhere

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