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7-Ketocholesterol

7-Ketocholesterol structure

CAS No:
566-28-9
Formula:
C27H44O2
Chemical Name:
7-Ketocholesterol
Synonyms:
Cholest-5-en-7-one,3-hydroxy-,(3β)-;Cholest-5-en-7-one,3β-hydroxy-;(3β)-3-Hydroxycholest-5-en-7-one;3β-Hydroxycholest-5-en-7-one;Cholest-5-en-3β-ol-7-one;7-Ketocholesterol;SC 4722;7-Oxocholesterol;Δ5-Cholesten-3β-ol-7-one;3β-Hydroxy-cholest-5-ene-7-one;118984-45-5
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Off-White Solid

7-ketocholesterol is a cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has a role as a neuroprotective agent. It is a 3beta-sterol, a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.

7-Ketocholesterol Basic Attributes

Molecular Weight：

400.637

Exact Mass：

400.64

UNII：

O7676FE78M

Characteristics

PSA：

37.30000

XLogP3：

7.57

Density：

1.0±0.1 g/cm3

Melting Point：

163-164 °C

Boiling Point：

516.7±29.0 °C at 760 mmHg

Flash Point：

218.5±16.9 °C

Refractive Index：

1.531

Storage Conditions：

Refrigerator

Collision Cross Section：

208.3 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

Drug Information

MeSH：

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

MeSH Entry Terms：

3beta-hydroxy-5-cholestene-7-one

7-Ketocholesterol Use and Manufacturing

Uses

A metabolite of Cholesterol

Use Classification：

Lipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]

Computed Properties

Molecular Weight:400.6
XLogP3:7.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:400.334130642
Monoisotopic Mass:400.334130642
Topological Polar Surface Area:37.3
Heavy Atom Count:29
Complexity:663
Defined Atom Stereocenter Count:8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes