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)-

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