CAS No.5697-56-3,Carbenoxolone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5697-56-3
Name:	Carbenoxolone
Article Data:	10

Formula:	C₃₄H₅₀O₇
Molecular Weight:	570.767
Synonyms:	Olean-12-en-30-oicacid, 3b-hydroxy-11-oxo-, hydrogensuccinate (7CI,8CI);Olean-12-en-30-oic acid, 3b-hydroxy-11-oxo-, succinate (6CI);3-O-(b-Carboxypropionyl)-11-oxo-18b-olean-12-en-30-oic acid;3b-Hydroxy-11-oxoolean-12-en-30-oicacid hydrogen succinate;Biogastrone;Glycyrrhetinic acidhydrogen succinate;
EINECS:	227-174-2
Density:	1.2 g/cm³
Melting Point:	291-294 °C
Boiling Point:	687.4 °C at 760 mmHg
Flash Point:	211.6 °C
Solubility:	6.621mg/L(24 oC)
Appearance:	White crystalline powder
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	117.97000
LogP:	6.82830

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The CAS registry number of Biogastrone is 5697-56-3. Its EINECS registry number is 227-174-2. The IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid. In addition, the molecular formula is C₃₄H₅₀O₇ and the molecular weight is 570.76. It is an agent derived from licorice root. And it is used for the treatment of digestive tract ulcers, especially in the stomach. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about Biogastrone are: (1)ACD/LogP: 7.08; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.1; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 1465.07; (6)ACD/BCF (pH 7.4): 2.89; (7)ACD/KOC (pH 5.5): 1749.17; (8)ACD/KOC (pH 7.4): 3.45; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 95.97 Å²; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 154.18 cm³; (15)Molar Volume: 475.4 cm³; (16)Polarizability: 61.12 ×10^-24cm³; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 211.6 °C; (20)Enthalpy of Vaporization: 109.83 kJ/mol; (21)Boiling Point: 687.4 °C at 760 mmHg; (22)Vapour Pressure: 1.06E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)O[C@H]4CC[C@@]3([C@H]5C(=O)/C=C2/[C@@H]1C[C@](C(=O)O)(C)CC[C@]1(C)CC[C@]2([C@@]5(CC[C@H]3C4(C)C)C)C)C
(2)InChI: InChI=1/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
(3)InChIKey: OBZHEBDUNPOCJG-WBXJDKIVBR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	371mg/kg (371mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.
dog	LD50	subcutaneous	1060mg/kg (1060mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.
man	TDLo	oral	120mg/kg/56D- (120mg/kg)	PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: MUSCLE WEAKNESS	British Medical Journal. Vol. 2, Pg. 150, 1976.
mouse	LD50	intravenous	290mg/kg (290mg/kg)		United States Patent Document. Vol. #4363816,
mouse	LD50	oral	1400mg/kg (1400mg/kg)		United States Patent Document. Vol. #4224327,
rat	LD50	intraperitoneal	128mg/kg (128mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.
rat	LD50	oral	2450mg/kg (2450mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.
rat	LD50	subcutaneous	1720mg/kg (1720mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 323, 1980.