Molecule

ID:4389

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₂N₂O₅S
Molecular Mass
506.69778
Exact Mass
506.28144345
Charge
0
InChI
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17-,20-,21+,22-,24-,27+/m0/s1
InChIKey
FABUFPQFXZVHFB-CFWQTKTJSA-N
Canonic Smiles
O=C1N[C@@H](C[C@H]2O[C@]2(C)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C
Isomeric Smiles
s1cc(nc1C)/C=C(/[C@H]1NC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](CCC[C@]2(O[C@@H]2C1)C)C)C)(C)C)\C
Calculated Properties
JChem
Acid pKa
13.84502
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.392858
LogD (pH = 7.4)
3.393564
Log P
3.393573
Molar Refractivity
136.7098
Polarizability
53.83667
Polar Surface Area
112.05
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.28
LOG S
-5.16
Solubility (Water)
3.52e-03 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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