Cas no 21066-18-2 (Cholan-24-oic acid,3,6,12-trihydroxy-, (3a,5b,6a,12a)- (9CI))
21066-18-2 structure
Product Name:Cholan-24-oic acid,3,6,12-trihydroxy-, (3a,5b,6a,12a)- (9CI)
CAS No:21066-18-2
MF:C24H40O5
MW:408.57140827179
CID:282171
PubChem ID:189059
Update Time:2025-04-19
Cholan-24-oic acid,3,6,12-trihydroxy-, (3a,5b,6a,12a)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Cholan-24-oic acid,3,6,12-trihydroxy-, (3a,5b,6a,12a)- (9CI)
- (3alpha,5beta,6alpha,12alpha)-3,6,12-Trihydroxycholan-24-oic acid
- 3a,6a,12a-Trihydroxy-5b-cholan-24-oic acid
- cholan-24-oic acid, 3,6,12-trihydroxy-, (3alpha,5beta,6alpha,12alpha)-
- 3alpha,6alpha,12alpha-Trihydroxy-5beta-cholanoic acid
- LMST04010080
- 21066-18-2
- Q63393132
- DTXSID90864976
- SCHEMBL10696837
- 3alpha,6alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
- 3,6,12-Trihydroxycholanoic acid
- NS00121547
- 3,6,12-TCNA
- (3a,5b,6a,12a)-3,6,12-Trihydroxy-cholan-24-oic acid
- 3alpha,6alpha,12alpha-Trihydroxycholic acid
-
- Inchi： 1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20+,21+,23-,24-/m1/s1
- InChI Key： GCAHOAMXTYBLNZ-XUPDPMAXSA-N
- SMILES： O[C@H]1C[C@@H]2[C@@]3(C)CC[C@H](C[C@H]3[C@H](C[C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@]21C)O)O
Computed Properties
- Exact Mass: 408.2877
- Monoisotopic Mass: 408.287574
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 29
- Rotatable Bond Count: 4
- Complexity: 637
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 98
- XLogP3: 3.6
Experimental Properties
- Density: 1.184
- Boiling Point: 583.9°C at 760 mmHg
- Flash Point: 321°C
- Refractive Index: 1.558
- PSA: 97.99
Cholan-24-oic acid,3,6,12-trihydroxy-, (3a,5b,6a,12a)- (9CI) Related Literature
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1. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxy bile acids, alcohols and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives
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