Molecule

ID:130796

General Information
Structure
MolImage
Molecular Formula
C₇₆H₅₂O₄₆
Molecular Mass
1701.19848
Exact Mass
1700.17297418
Charge
0
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
InChIKey
LRBQNJMCXXYXIU-PPKXGCFTSA-N
Canonic Smiles
O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=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
c1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
7.6059637
H Acceptors
36
H Donor
25
LogD (pH = 5.5)
13.508634
LogD (pH = 7.4)
13.266062
Log P
13.512004
Molar Refractivity
393.5704
Polarizability
149.96288
Polar Surface Area
777.98
Rotatable Bonds
31
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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