Molecule

ID:1497

General Information
Structure
Molecular Formula
C₃₈H₄₇NO₁₁
Molecular Mass
693.77988
Exact Mass
693.31491133
Charge
0
InChI
InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29+,30-/m0/s1
InChIKey
XCCRAOPQCACRFC-JBOQNHBVSA-N
Canonic Smiles
CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
Calculated Properties
JChem
Acid pKa
3.4412668
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
3.6509902
LogD (pH = 7.4)
2.3069468
Log P
5.699057
Molar Refractivity
184.0129
Polarizability
72.215576
Polar Surface Area
139.29
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.32
LOG S
-5.87
Solubility (Water)
9.40e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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