Cas no 51446-77-6 (methyl (3beta,5alpha,7beta)-3,7-dihydroxycholan-24-oate)
51446-77-6 structure
Product Name:methyl (3beta,5alpha,7beta)-3,7-dihydroxycholan-24-oate
CAS No:51446-77-6
MF:C25H42O4
MW:406.598588466644
CID:1572283
PubChem ID:191183
Update Time:2025-04-21
methyl (3beta,5alpha,7beta)-3,7-dihydroxycholan-24-oate Chemical and Physical Properties
Names and Identifiers
-
- methyl (3beta,5alpha,7beta)-3,7-dihydroxycholan-24-oate
- Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3beta,5alpha,7beta)-
- Methyl 3,7-dihydroxycholanate
- 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid Methyl ester
- Methyl 3-beta,7-beta-dihydroxy-5-alpha-cholanate
- 51446-77-6
- Q63393641
-
- Inchi： 1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21+,23+,24+,25-/m1/s1
- InChI Key： GRQROVWZGGDYSW-OYXAOJMWSA-N
- SMILES： O[C@H]1C[C@H]2C[C@H](CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@H]3[C@@H]21)O
Computed Properties
- Exact Mass: 406.30846
- Monoisotopic Mass: 406.30830982g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 29
- Rotatable Bond Count: 5
- Complexity: 620
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.2
- Topological Polar Surface Area: 66.8?2
Experimental Properties
- PSA: 66.76
methyl (3beta,5alpha,7beta)-3,7-dihydroxycholan-24-oate Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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2. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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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