CAS No.42294-03-1,alpha-d-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-d-glucopyranuronosyl-, monopotassium salt Suppliers

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Basic Information

Molecular Structure:
CAS No.:	42294-03-1
Name:	alpha-d-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-d-glucopyranuronosyl-, monopotassium salt
Article Data:	1

Formula:	C₄₂H₆₂O₁₆.K
Molecular Weight:	861.035
Synonyms:	a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-b-D-glucopyranuronosyl-,monopotassium salt (9CI);18b-Glycyrrhizic acid monopotassiumsalt;Glycyrrhizic acid monopotassium salt;
EINECS:	255-754-5
Boiling Point:	971.4 °C at 760 mmHg
Flash Point:	288.1 °C
PSA:	252.80000
LogP:	0.81860

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Specification

The Monopotassium glycyrrhizinate with CAS registry number of 42294-03-1 is also known as a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-b-D-glucopyranuronosyl-, potassiumsalt (1:1), (3b)-. The IUPAC name is Potassium (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8, 9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate. Its EINECS registry number is 255-754-5. In addition, the formula is C₄₂H₆₂O₁₆.K and the molecular weight is 862.02.

Physical properties about Monopotassium glycyrrhizinate are: (1)ACD/LogP: 4.64; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 16; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 12; (12)Flash Point: 288.1 °C; (13)Enthalpy of Vaporization: 160.44 kJ/mol; (14)Boiling Point: 971.4 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: [K+].[O-]C(=O)[C@H]7O[C@H](O[C@@H]2C(C)(C)[C@@H]3CC[C@@]1(C)[C@]5(C(=C/C(=O)[C@@H]1[C@@]3(C)CC2)\[C@@H]4C[C@](C(=O)O)(C)CC[C@]4(C)CC5)C)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C @@H]7O
2. InChI: InChI=1/C42H62O16.K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/q;+1/p-1/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
3. InChIKey: YLSUMFQEBHBMQB-SUJGJQFWBR
4. Std. InChI: InChI=1S/C42H62O16.K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/q;+1/p-1/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
5. Std. InChIKey: YLSUMFQEBHBMQB-OOFFSTKBSA-M