14-Deoxy-11,12-dehydroandrographolide

C₂₀H₂₈O₄CAS 42895-58-9332.44 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Lactone

Properties

Molecular formula: C₂₀H₂₈O₄
Molar mass: 332.44 g/mol
Exact mass: 332.1988 Da
logP: 2.77Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3
Stereocentres: R, R, R, S, Rin SMILES atom order
Double bonds: EE/Z, in SMILES 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

42895-58-9

SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O

InChIKey

XMJAJFVLHDIEHF-CRBRZBHVSA-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/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1

Weigh it out

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

Names and synonyms

1 names

14-Deoxy-11,12-didehydroandrographolide

Work with 14-Deoxy-11,12-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

Deoxyandrographolide4176-97-067 % similar Andrographolide5508-58-756 % similar Neoandrographolide27215-14-136 % similar Hederagenin465-99-636 % similar Soyasapogenol B595-15-335 % similar Gymnemagenin22467-07-835 % similar Rotundic acid20137-37-534 % similar Pedunculoside42719-32-432 % similar

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

Same formula

Dehydroandrographolide134418-28-3 Carnosic acid3650-09-7 20-Deoxyingenol54706-99-9

Elsewhere

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