Molecule

ID:393

General Information
Structure
Molecular Formula
C₄₃H₆₆O₁₄
Molecular Mass
806.97574
Exact Mass
806.44525679
Charge
0
InChI
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27?,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40?,41+,42-,43+/m1/s1
InChIKey
HPMZBILYSWLILX-NUZCUNEWSA-N
Canonic Smiles
CC(=O)O[C@H]1C[C@H](OC2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)OC2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C
Isomeric Smiles
O[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)CC(O[C@@H]3O[C@@H]([C@@H](O[C@@H]5O[C@@H](C(O[C@@H]6O[C@@H]([C@@H](O)[C@@H](OC(=O)C)C6)C)[C@@H](O)C5)C)[C@@H](O)C3)C)CC4)C)CC[C@@]1([C@H](CC2)C1=CC(=O)OC1)C
Calculated Properties
JChem
Acid pKa
7.182636
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
4.029699
LogD (pH = 7.4)
3.6162667
Log P
4.038617
Molar Refractivity
200.8688
Polarizability
82.196144
Polar Surface Area
188.9
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.87
LOG S
-4.82
Solubility (Water)
1.23e-02 g/l
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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