Cas no 82793-03-1 ((5xi,9xi,18alpha,22alpha)-22,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosiduronic acid)
82793-03-1 structure
Product Name:(5xi,9xi,18alpha,22alpha)-22,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosiduronic acid
CAS No:82793-03-1
MF:C42H68O14
MW:796.980935096741
CID:1806811
PubChem ID:158254
Update Time:2025-04-21
(5xi,9xi,18alpha,22alpha)-22,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosiduronic acid Chemical and Physical Properties
Names and Identifiers
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- (5xi,9xi,18alpha,22alpha)-22,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosiduronic acid
- 82793-03-1
- beta-D-Glucopyranosiduronic acid, (3beta,4beta,22beta)-22,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-
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- Inchi： 1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)
- InChI Key： OKIHRVKXRCAJFQ-UHFFFAOYSA-N
- SMILES： CC1(CC2C(CCC3(C4(C(C5(C(CC4)C(CO)(C)C(OC4C(OC6C(O)C(O)C(O)C(CO)O6)C(O)C(O)C(C(=O)O)O4)CC5)C)CC=C32)C)C)(C)C(O)C1)C
Computed Properties
- Exact Mass: 796.46090684g/mol
- Monoisotopic Mass: 796.46090684g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 9
- Hydrogen Bond Acceptor Count: 14
- Heavy Atom Count: 56
- Rotatable Bond Count: 7
- Complexity: 1520
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 16
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 236?2
(5xi,9xi,18alpha,22alpha)-22,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosiduronic acid Related Literature
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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