Molecule

ID:3276

General Information
Structure
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Molecular Formula
C₃₇H₆₃NO₂₆
Molecular Mass
937.88722
Exact Mass
937.36383114
Charge
0
InChI
InChI=1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10+,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+/m0/s1
InChIKey
YXELUDMUQSCWQW-VCCNSJHSSA-N
Canonic Smiles
OC[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)N[C@@H]1C=C(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[C@H]1O[C@@H](C)[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](O[C@@H]3[C@H](O)[C@@H](O)[C@H](N[C@H]4[C@H](C)O[C@H](O[C@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](C)O[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)C=C3CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.181603
H Acceptors
27
H Donor
18
LogD (pH = 5.5)
-10.883813
LogD (pH = 7.4)
-9.330449
Log P
-9.06241
Molar Refractivity
199.3416
Polarizability
83.59634
Polar Surface Area
439.01
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.22
LOG S
-1.12
Solubility (Water)
7.11e+01 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
No Data Available
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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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