Molecule

ID:1472

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₀O₁₆
Molecular Mass
610.5175
Exact Mass
610.15338488
Charge
0
InChI
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m0/s1
InChIKey
IKGXIBQEEMLURG-BKUODXTLSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O
Isomeric Smiles
C[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
6.4339614
H Acceptors
16
H Donor
10
LogD (pH = 5.5)
-0.91626626
LogD (pH = 7.4)
-1.8846226
Log P
-0.868761
Molar Refractivity
140.1451
Polarizability
55.293434
Polar Surface Area
265.52
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.15
LOG S
-2.24
Solubility (Water)
3.54e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation