Molecule

ID:130486

General Information
Structure
MolImage
Molecular Formula
C₅₃H₅₉O₃₀+
Molecular Mass
1176.01756
Exact Mass
1175.30911549
Charge
1
InChI
InChI=1S/C53H58O30/c1-18-34(58)39(63)43(67)50(76-18)75-17-33-38(62)42(66)46(70)53(83-33)80-30-14-25-26(55)12-24(13-29(25)79-47(30)21-10-27(56)35(59)28(57)11-21)78-52-45(69)41(65)37(61)32(82-52)16-74-49(72)20-4-8-23(9-5-20)77-51-44(68)40(64)36(60)31(81-51)15-73-48(71)19-2-6-22(54)7-3-19/h2-14,18,31-34,36-46,50-53,58,60-70H,15-17H2,1H3,(H4-,54,55,56,57,59,71)/p+1/t18-,31+,32+,33+,34-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,50+,51+,52+,53+/m0/s1
InChIKey
YODABPUZPVYDEF-CIBWSIAMSA-O
Canonic Smiles
Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)[o+]c(c(c4)O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)c3cc(O)c(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c([o+]c2cc(cc(c2c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)c1ccc(cc1)O)O)O)O)O)O)O)c1cc(c(c(c1)O)O)O)O)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
6.484358
H Acceptors
27
H Donor
17
LogD (pH = 5.5)
-1.3480014
LogD (pH = 7.4)
-2.4936016
Log P
-1.3049
Molar Refractivity
277.0026
Polarizability
109.573814
Polar Surface Area
483.49
Rotatable Bonds
18
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...