Molecule

ID:3602

General Information
Structure
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Molecular Formula
C₃₇H₆₃NO₂₈
Molecular Mass
969.88602
Exact Mass
969.35366038
Charge
0
InChI
InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11+,12+,13-,14+,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36-,37+/m1/s1
InChIKey
MBNITLCAVXHYER-AGOKNQOUSA-N
Canonic Smiles
OCC1=C[C@H](N[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]2O[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
Isomeric Smiles
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.179834
H Acceptors
29
H Donor
20
LogD (pH = 5.5)
-12.9776325
LogD (pH = 7.4)
-11.42427
Log P
-11.15623
Molar Refractivity
202.429
Polarizability
85.01478
Polar Surface Area
479.47
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.68
LOG S
-0.98
Solubility (Water)
1.01e+02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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