Molecule

ID:72773

General Information
Structure
MolImage
Molecular Formula
C₄₇H₇₃NO₁₇
Molecular Mass
924.07902
Exact Mass
923.48784988
Charge
0
InChI
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46?,47+/m0/s1
InChIKey
APKFDSVGJQXUKY-QSSPICSASA-N
Canonic Smiles
O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O
Isomeric Smiles
[C@@H]1([C@H](C)[C@@H]([C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@@](C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O1)O)O)O)O)O)(O2)O)O)C(=O)O)OC1[C@H]([C@H]([C@@H]([C@H](O1)C)O)N)O)C)O)C
Calculated Properties
JChem
Acid pKa
3.5797393
H Acceptors
17
H Donor
12
LogD (pH = 5.5)
-2.3028812
LogD (pH = 7.4)
-2.3064086
Log P
-2.3001616
Molar Refractivity
244.6705
Polarizability
94.662575
Polar Surface Area
319.61
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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