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Rebaudioside A

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Name

Rebaudioside A

EINECS
CAS No. 58543-16-1 Density 1.58 g/cm3
Solubility Melting Point 242-244 °C
Formula C44H70O23 Boiling Point 1103.5 °C at 760 mmHg
Molecular Weight 967.0128 Flash Point 320.2 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 58543-16-1 (Kaur-16-en-18-oic acid,13-[(O-b-D-glucopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®3)]-b-D-glucopyranosyl)oxy]-, b-D-glucopyranosyl ester, (4a)-) Hazard Symbols
Synonyms

4G-S;Glycoside X;Rebaudioside A;Rebiana;Sooolite!-Pure;Stevioside a3;Sweetener 4G-S;

 

Rebaudioside A Specification

The Kaur-16-en-18-oic acid,13-[(O-b-D-glucopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®3)]-b-D-glucopyranosyl)oxy]-, b-D-glucopyranosyl ester, (4a)-, with the CAS registry number 58543-16-1, is also known as Rebaudioside A. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C44H70O23 and molecular weight is 967.01. Its systematic name is called 1-O-[(5β,9β,10α)-12-{[β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)]-(3ξ)-β-D-ribo-hexopyranosyl]oxy}-18-oxokaur-16-en-18-yl]-D-glucopyranose. This chemical's classification code is Sweetening Agents.  It should be stored in a sealed container which should be stored in a dry, cool place.

Physical properties of Kaur-16-en-18-oic acid,13-[(O-b-D-glucopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®3)]-b-D-glucopyranosyl)oxy]-, b-D-glucopyranosyl ester, (4a)-: (1)ACD/LogP: -1.12; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.12; (4)ACD/LogD (pH 7.4): -1.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.84; (8)ACD/KOC (pH 7.4): 5.84; (9)#H bond acceptors: 23; (10)#H bond donors: 14; (11)#Freely Rotating Bonds: 27; (12)Index of Refraction: 1.657; (13)Molar Refractivity: 224.03 cm3; (14)Molar Volume: 608.5 cm3; (15)Surface Tension: 92.7 dyne/cm; (16)Density: 1.58 g/cm3; (17)Flash Point: 320.2 °C; (18)Enthalpy of Vaporization: 183.36 kJ/mol; (19)Boiling Point: 1103.5 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@]7(C)CCC[C@@]6(C)[C@@H]8CC(O[C@@H]4O[C@H](CO)[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C5C(=C )\CC8(C5)CC[C@@H]67
(2)InChI: InChI=1/C44H70O23/c1-16-10-44-8-5-23-42(2,6-4-7-43(23,3)41(59)67-39-34(58)31(55)27(51)21(14-47)63-39)24(44)9-18(17(16)11-44)60-40-36(66-38-33(57)30(54)26(50)20(13-46)62-38)35(28(52)22(15-48)64-40)65-37-32(56)29(53)25(49)19(12-45)61-37/h17-40,45-58H,1,4-15H2,2-3H3/t17?,18?,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35?,36-,37+,38+,39?,40-,42-,43-,44?/m1/s1
(3)InChIKey: CHSPVGNDBQFQNR-VECHAMHWBM

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