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1477-44-7

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Basic Information
CAS No.: 1477-44-7
Name: 18-BETA-GLYCYRRHETINIC ACID METHYL ESTER
Article Data: 2
Molecular Structure:
Molecular Structure of 1477-44-7 (18-BETA-GLYCYRRHETINIC ACID METHYL ESTER)
Formula: C31H48O4
Molecular Weight: 484.72
Synonyms: Olean-12-en-30-oicacid, 3β-hydroxy-11-oxo-, methyl ester(6CI,7CI,8CI);18β-Glycyrrheticacid methyl ester;18β-Glycyrrhetinic acid methyl ester;Glycyrrhetic acid methyl ester;Methyl18β-glycyrrhetate;Methyl 18β-glycyrrhetinate;Methyl glycyrrhetate;Methyl glycyrrhetinate;STX 195;Uralenic acid methyl ester;Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-, methyl ester;Methyl (3β)-3-hydroxy-11-oxoolean-12-en-30-oate;
Density: 1.11 g/cm3
Melting Point: 253～255℃
Boiling Point: 559 °C at 760 mmHg
Flash Point: 170.8 °C
PSA: 63.60000
LogP: 6.50100
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Specification

The Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, methyl ester, with the CAS registry number 1477-44-7, is also known as 18β-Glycyrrhetinic acid methyl ester. This chemical's molecular formula is C31H48O4 and molecular weight is 484.71. What's more, its systematic name is methyl (3β)-3-hydroxy-11-oxoolean-12-en-30-oate. Its classification code is Drug / Therapeutic Agent.

Physical properties of Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, methyl ester are: (1)ACD/LogP: 7.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 122459.82; (6)ACD/BCF (pH 7.4): 122459.82; (7)ACD/KOC (pH 5.5): 152603.39; (8)ACD/KOC (pH 7.4): 152603.39; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 138.52 cm3; (15)Molar Volume: 436.5 cm3; (16)Polarizability: 54.91×10-24cm3; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 170.8 °C; (20)Enthalpy of Vaporization: 96.66 kJ/mol; (21)Boiling Point: 559 °C at 760 mmHg; (22)Vapour Pressure: 8E-15 mmHg at 25°C.

Uses of Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, methyl ester: it can be used to produce 3.11-dioxo-oleanen-(12)-oic acid-(30)-methyl ester at the temperature of 20 °C. It will need reagent NaOCl and solvent acetic acid with the reaction time of 1 hour. The yield is about 93%.

Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, methyl ester can be used to produce 3.11-dioxo-oleanen-(12)-oic acid-(30)-methyl ester at the temperature of 20 °C

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@]5(C)C[C@H]4/C3=C/C(=O)[C@H]1[C@](CC[C@@H]2[C@]1(C)CC[C@H](O)C2(C)C)(C)[C@]3(C)CC[C@@]4(C)CC5
(2)InChI: InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1
(3)InChIKey: RMIVRCBSQPCSCQ-BDANYOJNSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 600mg/kg (600mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 18, Pg. 168, 1966.