Cas no 1181-44-8 (5beta-Cholanic acid-3alpha,12alpha-diol diacetate,methyl ester)
1181-44-8 structure
Product Name:5beta-Cholanic acid-3alpha,12alpha-diol diacetate,methyl ester
CAS No:1181-44-8
MF:C29H46O6
MW:490.671949863434
CID:1210876
PubChem ID:21723378
Update Time:2024-11-26
5beta-Cholanic acid-3alpha,12alpha-diol diacetate,methyl ester Chemical and Physical Properties
Names and Identifiers
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- deoxycholic acid diacetate methyl ester
- 3α,12α-Diacetoxy-5β-cholan-24-oic acid methyl ester
- 5beta-Cholanic acid-3alpha,12alpha-diol diacetate,methyl ester
- 1181-44-8
- Methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
-
- Inchi： 1S/C29H46O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-26H,7-16H2,1-6H3/t17-,20-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1
- InChI Key： DESKMGPXRKEZPC-XEYIWHDDSA-N
- SMILES： O(C(C)=O)[C@H]1C[C@@H]2[C@@]3(C)CC[C@H](C[C@H]3CC[C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)OC)[C@]21C)OC(C)=O
Computed Properties
- Exact Mass: 490.32943918 g/mol
- Monoisotopic Mass: 490.32943918 g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 35
- Rotatable Bond Count: 9
- Complexity: 824
- 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
- Molecular Weight: 490.7
- XLogP3: 6.4
- Topological Polar Surface Area: 78.9
5beta-Cholanic acid-3alpha,12alpha-diol diacetate,methyl ester Related Literature
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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3. An integrated chip for immunofluorescence and its application to analyze lysosomal storage disordersJie Shen,Ying Zhou,Tu Lu,Junya Peng,Zhixiang Lin,Yuhong Pang,Li Yu Lab Chip, 2012,12, 317-324
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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