Cas no 34209-85-3 ((2beta,3beta,5beta,14xi,17xi)-2,3,14,25-tetrahydroxycholest-7-en-6-one)
34209-85-3 structure
Product Name:(2beta,3beta,5beta,14xi,17xi)-2,3,14,25-tetrahydroxycholest-7-en-6-one
CAS No:34209-85-3
MF:C27H44O5
MW:448.635269165039
CID:1462144
PubChem ID:21124802
Update Time:2025-04-20
(2beta,3beta,5beta,14xi,17xi)-2,3,14,25-tetrahydroxycholest-7-en-6-one Chemical and Physical Properties
Names and Identifiers
-
- (2beta,3beta,5beta,14xi,17xi)-2,3,14,25-tetrahydroxycholest-7-en-6-one
- 2,3,14,25-Tetrahydroxycholest-7-en-6-one (2beta,3beta,5beta)-
- 22-Deoxy-alpha-ecdysone
- 34209-85-3
- Cholest-7-en-6-one, 2,3,14,25-tetrahydroxy-, (2beta,3beta,5beta)-
- (2beta,3beta,5beta)-2,3,14,25-Tetrahydroxycholest-7-en-6-one
- 22-Deoxyecdysone
-
- Inchi： 1S/C27H44O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13,16-18,20,22-23,29-32H,6-12,14-15H2,1-5H3/t16-,17-,18+,20+,22-,23+,25-,26-,27-/m1/s1
- InChI Key： KMHXXYXMOIOEMU-BXVOCSMGSA-N
- SMILES： O[C@@]12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)CC[C@H]1C2=CC([C@@H]2C[C@H]([C@H](C[C@]12C)O)O)=O
Computed Properties
- Exact Mass: 448.31902
- Monoisotopic Mass: 448.319
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 32
- Rotatable Bond Count: 5
- Complexity: 789
- 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: 98A^2
- XLogP3: 2.8
Experimental Properties
- Density: 1.17
- Boiling Point: 597.8°C at 760 mmHg
- Flash Point: 329.4°C
- Refractive Index: 1.569
- PSA: 97.99
(2beta,3beta,5beta,14xi,17xi)-2,3,14,25-tetrahydroxycholest-7-en-6-one Related Literature
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1. Estimation of hydrogen sulfide from crude petroleum: a unique invention using a simple chemosensor?Shampa Kundu,Prithidipa Sahoo New J. Chem., 2019,43, 12369-12374
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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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