Molecule

ID:4270

General Information
Structure
MolImage
Molecular Formula
C₃₁H₆₁N₇O₁₄
Molecular Mass
755.85454
Exact Mass
755.42764967
Charge
0
InChI
InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
InChIKey
AHJDGUQMOYBKDU-WUTRCVLTSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)OCCNC[C@@H]1CCCNC1)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N
Isomeric Smiles
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2OCCNC[C@@H]2CCCNC2)[C@H](N)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
13.093157
H Acceptors
21
H Donor
14
LogD (pH = 5.5)
-27.006573
LogD (pH = 7.4)
-17.814022
Log P
-7.883657
Molar Refractivity
176.594
Polarizability
74.36462
Polar Surface Area
360.38
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.36
LOG S
-1.44
Solubility (Water)
2.77e+01 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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