chempirical

Taraxasteryl acetate

C32H52O2CAS 6426-43-3468.77 g/mol

Open in Covalent MOL file
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AlkeneEster

Properties

Molecular formula
C32H52O2
Molar mass
468.77 g/mol
Exact mass
468.3967 Da
Melting point
251–252 °C
logP
8.60Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1
Stereocentres
R, R, R, R, R, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
6426-43-3
SMILES
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C
InChIKey
SFEUTIOWNUGQMZ-ZHLOSDGBSA-N
InChI
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • Urs-20(30)-en-3-ol, 3-acetate, (3β,18α,19α)-
  • Urs-20(30)-en-3-ol, acetate, (3β,18α,19α)-
  • Taraxasterol acetate
  • Pyrethrol, acetate
  • Saussurol acetate
  • Isolactucerol acetate
  • NSC 401400
  • 3β-Acetoxy-20-methylenetaraxastane
  • 20-Methylenetaraxastan-3β-yl acetate
  • 20-Methylenetaraxastan-3β-ol acetate

Work with Taraxasteryl acetate

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

Taraxasterol1059-14-970 % similar Betulin diacetate1721-69-358 % similar Lupeol545-47-148 % similar Bevirimat174022-42-545 % similar Lupenone1617-70-545 % similar Betulinic acid472-15-142 % similar Betulinicaldehyde13159-28-941 % similar Betulin473-98-340 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook