chempirical

Cholesteryl methyl carbonate

C29H48O3CAS 15507-52-5444.70 g/mol

Open in Covalent MOL file
OOO
AlkeneCarbonate

Properties

Molecular formula
C29H48O3
Molar mass
444.70 g/mol
Exact mass
444.3603 Da
Melting point
115 °C
logP
8.18Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6
Stereocentres
S, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
15507-52-5
SMILES
COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIKey
WHMGDIMLSAAHJQ-OHPSOFBHSA-N
InChI
InChI=1S/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • Cholest-5-en-3-ol (3β)-, 3-(methyl carbonate)
  • Cholesterol, methyl carbonate
  • Cholest-5-en-3-ol (3β)-, methyl carbonate
  • Carbonic acid, cholesteryl methyl ester
  • NSC 93985
  • Cholest-5-en-3β-ol methyl carbonate
  • 5-Cholesten-3β-ol methyl carbonate

Work with Cholesteryl methyl carbonate

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 acetate604-35-380 % similar Cholesteryl propionate633-31-878 % similar Cholesteryl chloroformate7144-08-378 % similar Cholesteryl butyrate521-13-176 % similar Cholesteryl benzoate604-32-075 % similar Cholesteryl valerate7726-03-675 % similar Cholesteryl caproate1062-96-074 % similar Cholesteryl formate4351-55-774 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook