Molecule

ID:327

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₂O₁₃S
Molecular Mass
656.65368
Exact Mass
656.15636208
Charge
0
InChI
InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32-/m0/s1
InChIKey
NRUKOCRGYNPUPR-PSZSYXFXSA-N
Canonic Smiles
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1O)O)c1cccs1
Isomeric Smiles
s1c(C2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H]5[C@@H]([C@@H](c6c4cc4OCOc4c6)c4cc(OC)c(O)c(OC)c4)C(=O)OC5)O[C@@H]3CO2)ccc1
Calculated Properties
JChem
Acid pKa
9.329948
H Acceptors
12
H Donor
3
LogD (pH = 5.5)
2.7839653
LogD (pH = 7.4)
2.7789927
Log P
2.7840292
Molar Refractivity
155.6095
Polarizability
62.344456
Polar Surface Area
160.83
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.78
LOG S
-4.04
Solubility (Water)
5.98e-02 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