The Tannin, with the CAS registry number 5424-20-4, is also known as Pentadigalloylglucose. Its EINECS number is 226-562-9. This chemical's molecular formula is C76H52O46 and molecular weight is 1701.20. What's more, its systematic name is beta-D-Glucose pentakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate). When using it, you must avoid contact with skin and eyes. This chemical is an important ingredient in the process of tanning leather. It can be used for production of anti-corrosive.
Physical properties of Tannin are: (1)ACD/LogP: 6.184; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 6.03; (4)ACD/LogD (pH 7.4): -0.22; (5)ACD/BCF (pH 5.5): 20704.44; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 38667.75; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 46; (10)#H bond donors: 25; (11)#Freely Rotating Bonds: 56; (12)Polar Surface Area: 777.98 Å2; (13)Index of Refraction: 1.927; (14)Molar Refractivity: 379.61 cm3; (15)Molar Volume: 799.078 cm3; (16)Polarizability: 150.489×10-24cm3; (17)Surface Tension: 203.1 dyne/cm; (18)Density: 2.129 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]7O[C@@H]([C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c1cc(O)c(O)c(O)c1)c2)[C@H](OC(=O)c4cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c4)[C@H]7OC(=O)c6cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c6)COC(=O)c9cc(O)c(O)c(OC(=O)c8cc(O)c(O)c(O)c8)c9)c%11cc(O)c(O)c(OC(=O)c%10cc(O)c(O)c(O)c%10)c%11
(2)Std. InChI: InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
(3)Std. InChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-N