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28543-07-9

Basic Information
CAS No.: 28543-07-9
Name: THEAFLAVIN 3'-O-GALLATE
Article Data: 5
Molecular Structure:
Molecular Structure of 28543-07-9 (THEAFLAVIN 3'-O-GALLATE)
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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    28543-07-9

    Theaflavin-3'-Gallate (TF-3'-G)

    Min.Order: 0 Milligram

    FOB Price:  USD $ 0.0-0.0

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  • Theaflavin-3'-Gallate (TF-3'-G) [28543-07-9]

  • Casno:

    28543-07-9

    Theaflavin-3'-Gallate (TF-3'-G) [28543-07-9]

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    Shaanxi Cuicheng Biomedical Technology Co., Ltd. is located in Chuangzhi Industrial Park, Economic and Technological Development Zone, Hanzhong City, Shaanxi Province, China. It is a company specializing in natural medicines and high-throughput scree

    Shaanxi Cuicheng Biomedical Technology Co., Ltd. was established in April 2019 with a registered capital of 8 million RMB and is located in Chuangzhi Industrial Park, Economic and

  • Shaanxi Cuicheng Biomedical Technology Co., Ltd.

     China (Mainland)  |  Contact Details

    Business Type:Trading Company

    Tel:18791163155

    Address:economic development Zone

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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