CAS No.28543-07-9,THEAFLAVIN 3'-O-GALLATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	28543-07-9
Name:	THEAFLAVIN 3'-O-GALLATE
Article Data:	5

Formula:	C₃₆H₂₈O₁₆
Molecular Weight:	716.609
Synonyms:	(2R,3R)-5,7-Dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-2-yl}-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;
Density:	1.937 g/cm³
Boiling Point:	1165.288 °C at 760 mmHg
Flash Point:	370.612 °C
PSA:	264.13000
LogP:	3.43860

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Specification

The Theaflavin 3'-gallate, with the CAS registry number 28543-07-9, is also known as Theaflavin monogallate B. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C₃₆H₂₈O₁₆ and molecular weight is 716.59. What's more, its systematic name is called (2R,3R)-5,7-Dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-2-yl}-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate.

Physical properties about Theaflavin 3'-gallate are: (1)ACD/LogP: 4.228; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4.18; (4)ACD/LogD (pH 7.4): 3.10; (5)ACD/BCF (pH 5.5): 856.33; (6)ACD/BCF (pH 7.4): 72.03; (7)ACD/KOC (pH 5.5): 4229.30; (8)ACD/KOC (pH 7.4): 355.75; (9)#H bond acceptors: 16; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 284.36 Å²; (13)Index of Refraction: 1.897; (14)Molar Refractivity: 171.865 cm³; (15)Molar Volume: 370.041 cm³; (16)Polarizability: 68.133×10^-24cm³; (17)Surface Tension: 158.188 dyne/cm; (18)Density: 1.937 g/cm³; (19)Flash Point: 370.612 °C; (20)Enthalpy of Vaporization: 180.415 kJ/mol; (21)Boiling Point: 1165.288 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1cc(cc(O)c1O)C(=O)O[C@@H]2Cc7c(O)cc(O)cc7O[C@@H]2c4cc3\C=C(/C=C(/O)C(=O)c3c(O)c4O)[C@H]5Oc6cc(O)cc(O)c6C[C@H]5O
(2) InChI: InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1
(3) InChIKey: AATSUYYYTHJRJO-RZYARBFNSA-N