Cas no 848420-95-1 (Silybin; (2R,2'R,3R,3'R)-form, 3-Deoxy)
848420-95-1 structure
Product Name:Silybin; (2R,2'R,3R,3'R)-form, 3-Deoxy
CAS No:848420-95-1
MF:C25H22O9
MW:466.436788082123
CID:6647164
PubChem ID:6550409
Update Time:2024-03-02
Silybin; (2R,2'R,3R,3'R)-form, 3-Deoxy Chemical and Physical Properties
Names and Identifiers
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- Silybin; (2R,2'R,3R,3'R)-form, 3-Deoxy
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- Inchi： 1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)32-18-5-3-12(6-21(18)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)33-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23+,25+/m0/s1
- InChI Key： GCUMQFLUDKFIJH-DNVKUUNQSA-N
- SMILES： O1C2C=C(C=CC=2O[C@H](CO)[C@H]1C1C=CC(=C(C=1)OC)O)[C@@H]1CC(C2C(=CC(=CC=2O1)O)O)=O
Computed Properties
- Exact Mass: 466.12638228g/mol
- Monoisotopic Mass: 466.12638228g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 34
- Rotatable Bond Count: 4
- Complexity: 719
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3
- Topological Polar Surface Area: 135?2
Silybin; (2R,2'R,3R,3'R)-form, 3-Deoxy Related Literature
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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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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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