ß-D-GLUCOSE PENTAKIS[3,4-DIHYDROXY-5-[(3,4,5-TRIHYDROXYBENZOYL)OXY]BENZOATE]

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key LRBQNJMCXXYXIU-PPKXGCFTSA-N
Smiles Oc1cc(cc(O)c1O)C(=O)Oc2cc(cc(O)c2O)C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)[C@@H](OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)[C@@H]3OC(=O)c%10cc(O)c(O)c(OC(=O)c%11cc(O)c(O)c(O)c%11)c%10
InChI
InChI=1/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

Physicochemical Descriptors

Property Name Value
Molecular Formula C76H52O46
Molecular Weight 1700.17
AlogP 4.84
Hydrogen Bond Acceptor 46.0
Hydrogen Bond Donor 25.0
Number of Rotational Bond 21.0
Polar Surface Area 777.98
Heavy Atoms 122.0

Cross References

Resources Reference
CAS NUMBER 5424-20-4
NORMAN SUSDAT
PubChem 16129778
ChemSpider 17286569.0
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