chempirical

Cholesteryl phenylacetate

C35H52O2CAS 33998-26-4504.80 g/mol

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AlkeneEster

Properties

Molecular formula
C35H52O2
Molar mass
504.80 g/mol
Exact mass
504.3967 Da
Melting point
119–120 °C
logP
9.18Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
8
Stereocentres
R, R, S, S, S, R, S, Rin SMILES atom order

Identifiers

CAS number
33998-26-4
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
JHFRODPXYCPTCM-WASXNZKASA-N
InChI
InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31+,32+,34+,35-/m1/s1

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Names and synonyms

3 names
  • Cholest-5-en-3-ol (3β)-, 3-benzeneacetate
  • Cholest-5-en-3-ol (3β)-, benzeneacetate
  • Cholesterol, phenylacetate

Work with Cholesteryl phenylacetate

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

Cholesteryl benzoate604-32-081 % similar Cholesteryl propionate633-31-877 % similar Cholesteryl butyrate521-13-175 % similar Cholesteryl valerate7726-03-674 % similar (-)-Cholesteryl acetate604-35-373 % similar Cholesteryl caproate1062-96-073 % similar Cholesteryl methyl carbonate15507-52-572 % similar Cholesteryl chloroformate7144-08-372 % similar

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

Elsewhere

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