chempirical

20-Deoxyingenol

C20H28O4CAS 54706-99-9332.44 g/mol

Open in Covalent MOL file
OHOHOHO
AlcoholAlkeneKetone

Properties

Molecular formula
C20H28O4
Molar mass
332.44 g/mol
Exact mass
332.1988 Da
logP
1.84Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
0
Stereocentres
R, R, R, S, R, S, 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
54706-99-9
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)C
InChIKey
FOSYZKSOJUQLTD-NHPMXQBPSA-N
InChI
InChI=1S/C20H28O4/c1-9-6-12-14-13(18(14,4)5)7-11(3)19(17(12)23)8-10(2)16(22)20(19,24)15(9)21/h6,8,11-16,21-22,24H,7H2,1-5H3/t11-,12+,13-,14+,15-,16+,19+,20+/m1/s1

Weigh it out

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

Work with 20-Deoxyingenol

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

Ingenol30220-46-381 % similar Ingenol mebutate75567-37-258 % similar Ingenol-5,20-acetonide-3-O-angelate87980-68-550 % similar Dodecanoic acid ingenol ester54706-70-641 % similar

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

Same formula

Dehydroandrographolide134418-28-3 Carnosic acid3650-09-7 14-Deoxy-11,12-dehydroandrographolide42895-58-9

Elsewhere

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