Cas no 147540-80-5 (b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI))
147540-80-5 structure
Product Name:b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI)
CAS No:147540-80-5
MF:C48H76O20
MW:973.10505771637
CID:141538
PubChem ID:197561
Update Time:2025-04-19
b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 6-[[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methy
- b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-...
- b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-
- 2)- (9CI)
- 2)-O-b-D-galactopyranosyl-(1®
- 6-{[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-({4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-3-yl)oxy]tetrahydro-2H-pyran-3-yl}oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-carb
- b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®
- Oxytrogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranoside
- Sophoraflavoside II
- 147540-80-5
- 6-[[11-Carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carbox
- 6-[[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
- b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI)
-
- Inchi： 1S/C48H76O20/c1-20-28(52)30(54)35(39(60)63-20)68-40-36(31(55)29(53)23(18-49)64-40)66-37-33(57)32(56)34(38(58)59)67-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-41,49-57,60H,9-19H2,1-7H3,(H,58,59)(H,61,62)
- InChI Key： SJVKMVMKJONZFJ-UHFFFAOYSA-N
- SMILES： O(C1C(C(C(C(C(=O)O)O1)O)O)OC1C(OC2C(O)OC(C)C(C2O)O)OC(CO)C(C1O)O)C1CCC2(C)C(CCC3(C)C4(C)CCC5(C)C(CC(C(=O)O)(C)CC5C4=CCC32)O)C1(C)CO
Computed Properties
- Exact Mass: 972.492995
- Monoisotopic Mass: 972.492995
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 12
- Hydrogen Bond Acceptor Count: 20
- Heavy Atom Count: 68
- Rotatable Bond Count: 10
- Complexity: 1920
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 26
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 0.9
- Topological Polar Surface Area: 332
Experimental Properties
- Density: 1.47
- Boiling Point: 1091.4°Cat760mmHg
- Flash Point: 311.6°C
- Refractive Index: 1.635
b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI) Related Literature
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1. An integrated microfluidic 3D tumor system for parallel and high-throughput chemotherapy evaluation?Dan Liu,Rui Hu,Zhongchao Huang,Meilin Sun,Kai Han Analyst, 2020,145, 6447-6455
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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3. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
-
Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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