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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate  /  Chemical Auxiliary Agent
22-Dehydro 25-Hydroxy Cholesterol structure
22-Dehydro 25-Hydroxy Cholesterol structure

22-Dehydro 25-Hydroxy Cholesterol

Iupac Name:1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
CAS No.:33342-05-1
Molecular Weight:527.636
1. Names and Identifiers
1.1 Name
22-Dehydro 25-Hydroxy Cholesterol
1.2 Synonyms

Cholesta-5,22-diene-3,25-diol, (3β,22E)- (9CI)

1.3 CAS No.
33342-05-1
1.4 CID
91610
1.5 Molecular Formula
C18H16O5 (isomer)
1.6 Inchi
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
1.7 InChkey
LLJFMFZYVVLQKT-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C
1.9 Isomers Smiles
CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C
2. Properties
3.1 Density
0.926±0.06 g/cm3(Predicted)
3.1 Melting point
179 °C
3.1 Refractive index
1.624
3.1 Precise Quality
527.20900
3.1 PSA
130.26000
3.1 logP
5.31900
3.1 pKa
15.00±0.29(Predicted)
3. Safety and Handling
4.1 Safety Statements
24/25
4.1 RTECS
DB1584250
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
22-Dehydro 25-Hydroxy Cholesterol is a derivative of cholesterol, the principal sterol of the higher animals, and is essential to the structural component of the animal cell membrane. Cholesterol was found in all body tissues, especial in the brain, spinal cord, and in animal fats or oils. Cholesterol is the main constituent of gallstones.
6. Computational chemical data
  • Molecular Weight:527.636g/mol
  • Molecular Formula:C18H16O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.6
  • Exact Mass:527.20900695
  • Monoisotopic Mass:527.20900695
  • Complexity:948
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:130
  • Heavy Atom Count:37
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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