CAS 1401-55-4|2,3-dihydroxy-5-[({3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl}methoxy)carbonyl]phenyl 3,4,5-trihydroxybenzoate|TANNIC ACID ACS REAGENT GRADE|2,3-...

基本信息

化学结构

分子式

C₇₆H₅₂O₄₆

分子量

1701.19848

精确质量

1700.17297418

电荷

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

InChIKey

LRBQNJMCXXYXIU-UHFFFAOYSA-N

Canonic Smiles

O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC1C(COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)OC(C(C1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O

Isomeric Smiles

Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1

计算属性

JChem

Acid pKa

7.6059637

质子受体

质子供体

LogD (pH = 5.5)

13.508634

LogD (pH = 7.4)

13.266062

Log P

13.512004