Cas no 162559-39-9 (Astasin)
Astasin structure
Product Name:Astasin
CAS No:162559-39-9
MF:C35H50O9
MW:614.766111850739
CID:230187
Update Time:2024-03-01
Astasin Chemical and Physical Properties
Names and Identifiers
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- a-D-Xylopyranoside, (3b,22E)-ergosta-5,7,22-trien-3-yl,cyclic 2,3-ethanedioate (9CI)
- Astasin
- CID 101424515
- α-D-Xylopyranoside, (3β,22E)-ergosta-5,7,22-trien-3-yl, cyclic 2,3-ethanedioate (9CI)
-
- Inchi： 1S/C35H50O9/c1-18(2)19(3)7-8-20(4)23-11-12-24-22-10-9-21-15-35(44-32-29(38)28(37)26(36)17-41-32)27(42-30(39)31(40)43-35)16-34(21,6)25(22)13-14-33(23,24)5/h7-10,18-20,23-29,32,36-38H,11-17H2,1-6H3/b8-7+/t19-,20+,23+,24-,25-,26+,27?,28-,29+,32+,33+,34-,35+/m0/s1
- InChI Key： WGCXEBXBCGTZFL-CPUSGDRWSA-N
- SMILES： O1C(C(=O)O[C@]2(CC3=CC=C4[C@H](CC[C@]5(C)[C@@H]([C@@H](/C=C/[C@H](C)C(C)C)C)CC[C@H]54)[C@@]3(C)CC12)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)=O
Computed Properties
- Exact Mass: 614.345
- Monoisotopic Mass: 614.345
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 44
- Rotatable Bond Count: 6
- Complexity: 1250
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 12
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 132
Experimental Properties
- Density: 1.19±0.1 g/cm3(Predicted)
- Boiling Point: 704.1±60.0 °C(Predicted)
- pka: 12.47±0.40(Predicted)
Astasin Related Literature
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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