Cas no 21513-83-7 (5alpha-Cholestan-6-one, 3alpha-hydroxy-, acetate)
21513-83-7 structure
Product Name:5alpha-Cholestan-6-one, 3alpha-hydroxy-, acetate
CAS No:21513-83-7
MF:C29H48O3
MW:444.689629554749
CID:249848
Update Time:2024-02-29
5alpha-Cholestan-6-one, 3alpha-hydroxy-, acetate Chemical and Physical Properties
Names and Identifiers
-
- 5alpha-Cholestan-6-one, 3alpha-hydroxy-, acetate
- Cholestan-6-one, 3-(acetyloxy)-, (3α,5α)-
-
- Inchi： 1S/C29H48O3/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(31)26-16-21(32-20(4)30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-26H,7-17H2,1-6H3/t19-,21-,22+,23-,24+,25+,26-,28-,29-/m1/s1
- InChI Key： QGGRDHGCNNAWIE-KEWBTNRVSA-N
- SMILES： [C@H]1(OC(=O)C)C[C@@]2([H])[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H]([C@H](C)CCCC(C)C)CC3)CC2=O
Computed Properties
- Exact Mass: 444.36
- Monoisotopic Mass: 444.36
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 32
- Rotatable Bond Count: 7
- Complexity: 713
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 43.4A^2
Experimental Properties
- Density: 1.02±0.1 g/cm3(Predicted)
- Boiling Point: 513.9±33.0 °C(Predicted)
5alpha-Cholestan-6-one, 3alpha-hydroxy-, acetate Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholesterols and derivatives
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