chempirical

Deoxyandrographolide

C20H30O4CAS 4176-97-0334.46 g/mol

Open in Covalent MOL file
HOOHOO
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C20H30O4
Molar mass
334.46 g/mol
Exact mass
334.2144 Da
Melting point
170–172 °C
logP
2.99Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
S, R, R, S, Rin SMILES atom order

Identifiers

CAS number
4176-97-0
SMILES
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
InChIKey
GVRNTWSGBWPJGS-YSDSKTICSA-N
InChI
InChI=1S/C20H30O4/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/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • 2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-
  • 5β,9βH,10α-Labda-8(20),13-dien-16-oic acid, 3α,15,18-trihydroxy-, γ-lactone
  • 2(5H)-Furanone, 3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-, [1R-(1α,4aβ,5α,6α,8aα)]-
  • 3-[2-[(1R,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-2(5H)-furanone
  • 14-Deoxyandrographolide
  • NP 011179
  • AD 04130-4
  • 12,13-Dehydro,14-deoxyandrographolide

Work with Deoxyandrographolide

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

Andrographolide5508-58-766 % similar Dehydroandrographolide134418-28-364 % similar Neoandrographolide27215-14-154 % similar Hederagenin465-99-637 % similar Soyasapogenol B595-15-337 % similar Rotundic acid20137-37-535 % similar Taraxasterol1059-14-930 % similar

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

Same formula

(1Ar,2E,4ar,6S,7S,7ar,8R,11as)-1,1A,4A,5,6,7,7A,8,9,10,11,11A-dodecahydro-4A,7,8-trihydroxy-1,1,3,6-tetramethyl-9-methylene-4H-cyclopenta[A]cyclopropa[F]cycloundecen-4-one34420-19-4 Dihexyl phthalate84-75-3

Elsewhere

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