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