Molecule

ID:2987

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₉NO₁₉
Molecular Mass
633.55106
Exact Mass
633.21162803
Charge
0
InChI
InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8-,9+,10+,11+,12+,13+,14-,15-,16+,17-,18+,19+,20-,21+,23+/m1/s1
InChIKey
CILYIEBUXJIHCO-ZPXYJZJDSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O[C@@]1(C[C@@H](O)[C@@H]([C@H](O1)[C@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O
Isomeric Smiles
CC(=O)N[C@H]1[C@H](O)C[C@@](O[C@H]2[C@@H](O)[C@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@H]3CO)[C@H]2O)(O[C@@H]1[C@@H](O)[C@H](O)CO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8378649
H Acceptors
19
H Donor
13
LogD (pH = 5.5)
-9.713415
LogD (pH = 7.4)
-10.596628
Log P
-7.105609
Molar Refractivity
128.608
Polarizability
53.884872
Polar Surface Area
335.08
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.69
LOG S
-0.73
Solubility (Water)
1.17e+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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