Cas no 124729-58-4 (Cholan-24-oic acid,3,7-dihydroxy-7-propyl-, (3a,5b,7a)-)
124729-58-4 structure
Product Name:Cholan-24-oic acid,3,7-dihydroxy-7-propyl-, (3a,5b,7a)-
CAS No:124729-58-4
MF:C27H46O4
MW:434.651749134064
CID:156988
PubChem ID:18641458
Update Time:2025-04-19
Cholan-24-oic acid,3,7-dihydroxy-7-propyl-, (3a,5b,7a)- Chemical and Physical Properties
Names and Identifiers
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- Cholan-24-oic acid,3,7-dihydroxy-7-propyl-, (3a,5b,7a)-
- (4R)-4-[(8R,9S,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-7-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
- 3,7-dihydroxy-7-n-propylcholanoic acid
- (17alpha)-3,7-dihydroxy-7-propylcholan-24-oic acid
- 7-n-Propyl-chenodeoxycholic acid
- 7-n-Propylursodeoxycholic acid
- 7-Prcdc
- 7-Prudc
- Cholan-24-oic acid, 3,7-dihydroxy-7-propyl-, (3alpha,5beta,7alpha)-
- 124729-58-4
- SCHEMBL10386921
- (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-7-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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- Inchi： 1S/C27H46O4/c1-5-12-27(31)16-18-15-19(28)10-13-25(18,3)22-11-14-26(4)20(7-8-21(26)24(22)27)17(2)6-9-23(29)30/h17-22,24,28,31H,5-16H2,1-4H3,(H,29,30)/t17-,18+,19-,20-,21+,22+,24+,25+,26-,27-/m1/s1
- InChI Key： BOJLONLMSDGVHC-WCEAYCHHSA-N
- SMILES： O[C@]1(CCC)C[C@@H]2C[C@@H](CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21)O
Computed Properties
- Exact Mass: 434.33978
- Monoisotopic Mass: 434.33960994g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 31
- Rotatable Bond Count: 6
- Complexity: 678
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 6
- Topological Polar Surface Area: 77.8?2
Experimental Properties
- PSA: 77.76
Cholan-24-oic acid,3,7-dihydroxy-7-propyl-, (3a,5b,7a)- Related Literature
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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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