Cas no 156957-22-1 (Acnistin H)
Acnistin H structure
Product Name:Acnistin H
CAS No:156957-22-1
MF:C28H38O7
MW:486.59712934494
CID:178914
Update Time:2024-03-01
Acnistin H Chemical and Physical Properties
Names and Identifiers
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- 2-Oxabicyclo[3.2.1]octan-3-one,4-hydroxy-4,5-dimethyl-7-[(2b,5a,17b)-2,5,17-trihydroxy-1-oxoandrosta-3,6-dien-17-yl]-,(1R,4R,5R,7S)- (9CI)
- 2-Oxabicyclo[3.2.1]octan-3-one,4-hydroxy-4,5-dimethyl-7-[(2b,5a,17b)-2,5,17-trihydroxy-1-oxoandrosta-3,6-dien-17-yl]-,(1R,4R,
- Acnistin H
- Androsta-3,6-dien-1-one,2,5,17-trihydroxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]oct-7-yl)-,[2b,5a,17b,17(1R,4R,5R,7S)]-
- CID 101666191
- 2-Oxabicyclo[3.2.1]octan-3-one, 4-hydroxy-4,5-dimethyl-7-[(2β,5α,17β)-2,5,17-trihydroxy-1-oxoandrosta-3,6-dien-17-yl]-, (1R,4R,5R,7S)- (9CI)
-
- Inchi： 1S/C28H38O7/c1-23-13-18(20(14-23)35-22(31)26(23,4)32)28(34)12-7-16-15-5-10-27(33)11-8-19(29)21(30)25(27,3)17(15)6-9-24(16,28)2/h5,8,10-11,15-20,29,32-34H,6-7,9,12-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,23+,24-,25-,26-,27+,28+/m0/s1
- InChI Key： HLGBVMDJNZGRMZ-UJUYHZRUSA-N
- SMILES： O[C@]1(CC[C@H]2[C@@H]3C=C[C@]4(C=C[C@H](C([C@]4(C)[C@H]3CC[C@]12C)=O)O)O)[C@@H]1[C@H]2C[C@](C)([C@](C)(C(=O)O2)O)C1
Computed Properties
- Exact Mass: 486.262
- Monoisotopic Mass: 486.262
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 35
- Rotatable Bond Count: 1
- Complexity: 1070
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 12
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 124
Experimental Properties
- Density: 1.368±0.06 g/cm3(Predicted)
- Boiling Point: 674.6±55.0 °C(Predicted)
- pka: 11.78±0.70(Predicted)
Acnistin H Related Literature
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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