Cas no 82793-02-0 ((5xi,9xi,18alpha,22alpha)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid)
82793-02-0 structure
Product Name:(5xi,9xi,18alpha,22alpha)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid
CAS No:82793-02-0
MF:C42H68O13
MW:780.981534957886
CID:1806781
PubChem ID:102500449
Update Time:2025-04-21
(5xi,9xi,18alpha,22alpha)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid Chemical and Physical Properties
Names and Identifiers
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- (5xi,9xi,18alpha,22alpha)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid
- CHEBI:191981
- Azukisaponin I
- SCHEMBL14708616
- 3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
- beta-D-Glucopyranosiduronic acid, (3beta,22beta)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-
- 82793-02-0
- DTXSID701002892
- 22-Hydroxyolean-12-en-3-yl 2-O-hexopyranosylhexopyranosiduronic acid
-
- Inchi： 1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)
- InChI Key： PPWWANBMWAQXLQ-UHFFFAOYSA-N
- SMILES： O(C1C(C(C(C(C(=O)O)O1)O)O)OC1C(C(C(C(CO)O1)O)O)O)C1CCC2(C)C(C1(C)C)CCC1(C)C3(C)CCC4(C)C(CC(C)(C)CC4C3=CCC12)O
Computed Properties
- Exact Mass: 780.46599222g/mol
- Monoisotopic Mass: 780.46599222g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 8
- Hydrogen Bond Acceptor Count: 13
- Heavy Atom Count: 55
- Rotatable Bond Count: 6
- Complexity: 1500
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 19
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.7
- Topological Polar Surface Area: 216?2
(5xi,9xi,18alpha,22alpha)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
82793-02-0 ((5xi,9xi,18alpha,22alpha)-22-hydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid) Related Products
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