Cas no 3464-50-4 (Cholest-5-en-3-ol (3b)-, 3-(2-chloroacetate))
3464-50-4 structure
Product Name:Cholest-5-en-3-ol (3b)-, 3-(2-chloroacetate)
CAS No:3464-50-4
MF:C29H47ClO2
MW:463.135288476944
CID:313472
PubChem ID:102417
Update Time:2025-04-19
Cholest-5-en-3-ol (3b)-, 3-(2-chloroacetate) Chemical and Physical Properties
Names and Identifiers
-
- Cholest-5-en-3-ol (3b)-, 3-(2-chloroacetate)
- CHOLESTERYL CHLOROACETATE
- 5-CHOLESTEN-3BETA-OL 3-MONOCHLOROACETATE
- Chloressigsaeure-cholesterylester
- chloroacetic acid 17-(1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester
- Cholesterolchloroacetate
- cholesteryl 2-chloroacetate
- CHOLESTERYL CHLOROACETAE
- CHOLESTERYL MONOCHLOROACETATE
- Cholest-5-ene-3-beta-yl chloroacetate
- SCHEMBL162676
- cholesterol chloroacetate
- EINECS 222-415-8
- 3.beta.-(Chloroacetoxy)cholest-5-ene
- (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-chloroacetate
- 3464-50-4
- Cholest-5-en-3-ol (3.beta.)-, chloroacetate
- [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate
- 3Beta-chloroacetoxycholest-5-ene
- CS-0451416
- NS00049438
- AKOS015955665
- (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-chloroacetate
- NSC 102806
- Cholesterylchloroacetate
-
- Inchi： 1S/C29H47ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1
- InChI Key： XUXXPLDKUZSGKH-OHPSOFBHSA-N
- SMILES： ClCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]21
Computed Properties
- Exact Mass: 462.32600
- Monoisotopic Mass: 462.326
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 32
- Rotatable Bond Count: 8
- Complexity: 714
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 26.3A^2
- XLogP3: 9.7
Experimental Properties
- Density: 1.05
- Boiling Point: 521.5°Cat760mmHg
- Flash Point: 262.9°C
- Refractive Index: 1.522
- PSA: 26.30000
- LogP: 8.17840
Cholest-5-en-3-ol (3b)-, 3-(2-chloroacetate) Related Literature
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1. Crystal and molecular structures of 6β-bromoacetyl- and 6β-chloroacetyl-3,5α-cyclo-5α-cholestane (i-cholesteryl bromoacetate and chloroacetate)H. R. Harrison,Dorothy Crowfoot Hodgkin,E. N. Maslen,W. D. S. Motherwell J. Chem. Soc. C 1971 1275
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2. Crystal and molecular structure of (23R)-23-hydroxy-3α,5α-cycloergost-7-en-6-oneMichael B. Hursthouse,Stephen Neidle J. Chem. Soc. Perkin Trans. 2 1973 781
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4. An X-ray examination of geometrical factors affecting conjugative overlap between a cyclopropane ring and an adjacent chromophore in two 3,5-cyclosteroid derivativesRoger C. Pettersen,Olga Kennard,William G. Dauben J. Chem. Soc. Perkin Trans. 2 1972 1929
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D. H. R. Barton,S. K. Pradhan,S. Sternhell,J. F. Templeton J. Chem. Soc. 1961 255
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