Cas no 80666-65-5 (Clemontanoside C)
Clemontanoside C structure
Product Name:Clemontanoside C
CAS No:80666-65-5
MF:C46H74O16
MW:883.07017660141
CID:985968
PubChem ID:44152888
Update Time:2024-03-01
Clemontanoside C Chemical and Physical Properties
Names and Identifiers
-
- clemontanoside C
- Clemontanoside-C
- Hederagenin-3-O-arabinopyranosyl-1-3-rhamnopyranosyl-1-2-arabinopyranoside
- Olean-12-en-28-oic acid, 3-((O-alpha-L-arabinopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)-
- 80666-65-5
- Sapindoside B
- (+)-Sapindoside B
- Clemontanoside C
-
- Inchi： 1S/C46H74O16/c1-22-30(50)32(52)34(54)38(59-22)62-36-35(61-37-33(53)31(51)25(48)19-57-37)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24+,25-,26-,27?,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,42-,43?,44+,45+,46-/m0/s1
- InChI Key： SRDUPQHIHLKHRT-GXKUWUOPSA-N
- SMILES： O([C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O)CCC(C)(C)C[C@@H]5C4=CC[C@@H]32)C1(C)CO
Computed Properties
- Exact Mass: 882.49768627g/mol
- Monoisotopic Mass: 882.49768627g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 9
- Hydrogen Bond Acceptor Count: 16
- Heavy Atom Count: 62
- Rotatable Bond Count: 8
- Complexity: 1690
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 20
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 255
- XLogP3: 2.1
Clemontanoside C Related Literature
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
-
Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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