Cas no 854756-74-4 (Unii-euy2631tal)
Unii-euy2631tal structure
Product Name:Unii-euy2631tal
CAS No:854756-74-4
MF:C47H60N4O9S
MW:857.065711975098
CID:2851934
PubChem ID:46209468
Update Time:2024-03-01
Unii-euy2631tal Chemical and Physical Properties
Names and Identifiers
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- ALB-109564
- EUY2631TAL
- Q27277375
- Unii-euy2631tal
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- Inchi： 1S/C47H60N4O9S/c1-9-43(55)23-28-24-46(41(53)58-6,37-30(14-18-50(25-28)26-43)31-20-29(61-8)12-13-34(31)48-37)33-21-32-35(22-36(33)57-5)49(4)39-45(32)16-19-51-17-11-15-44(10-2,38(45)51)40(60-27(3)52)47(39,56)42(54)59-7/h11-13,15,20-22,28,38-40,48,55-56H,9-10,14,16-19,23-26H2,1-8H3/t28-,38-,39+,40+,43-,44+,45+,46-,47-/m0/s1
- InChI Key： JICBRHIOKVTMPJ-SYWRHQDJSA-N
- SMILES： S(C)C1C=CC2=C(C=1)C1CCN3C[C@](CC)(C[C@H](C3)C[C@@](C(=O)OC)(C=1N2)C1C(=CC2=C(C=1)[C@@]13CCN4CC=C[C@@](CC)([C@H]([C@](C(=O)OC)([C@@H]1N2C)O)OC(C)=O)[C@H]43)OC)O
Computed Properties
- Exact Mass: 856.40810068g/mol
- Monoisotopic Mass: 856.40810068g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 13
- Heavy Atom Count: 61
- Rotatable Bond Count: 11
- Complexity: 1760
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.2
- Topological Polar Surface Area: 179
Unii-euy2631tal Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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