Molecule

ID:4331

General Information
Structure
Molecular Formula
C₃₂H₄₄N₂O₉
Molecular Mass
600.69976
Exact Mass
600.304681
Charge
0
InChI
InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35,39H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+/t17-,18+,19+,20+,21+,23+,24+,26+,28+,31+,32+/m1/s1
InChIKey
UEFVDAXLJNYMAZ-ONVRBHABSA-N
Canonic Smiles
CNC(=O)[C@H]([C@@H]1N([C@@H]2CC[C@@H]([C@@H](O2)C)O)C(=C(C1=O)C(=O)/C=C/C(=C/[C@H]([C@@H]1O[C@]2(C)O[C@H]([C@@H]1C)C=C[C@@]12CO1)C)/C)O)C
Isomeric Smiles
CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=C(C(=O)/C=C/C(=C/[C@@H](C)[C@@H]2O[C@]3(C)O[C@@H](C=C[C@@]43CO4)[C@@H]2C)/C)C1=O)O
Calculated Properties
JChem
Acid pKa
4.246581
H Acceptors
10
H Donor
3
LogD (pH = 5.5)
2.196661
LogD (pH = 7.4)
-0.5420787
Log P
3.5402758
Molar Refractivity
169.6426
Polarizability
61.64769
Polar Surface Area
147.16
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.98
LOG S
-4.11
Solubility (Water)
4.61e-02 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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