Molecule

ID:1926

General Information
Structure
MolImage
Molecular Formula
C₄₄H₆₈O₁₃
Molecular Mass
805.00292
Exact Mass
804.46599224
Charge
0
InChI
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,41-,42-,43+,44+/m1/s1
InChIKey
QNDVLZJODHBUFM-NHKYITFXSA-N
Canonic Smiles
CC1=C[C@@]2(O[C@H](C1)[C@@H](/C=C/[C@@H]1CC[C@@]3(O1)CC[C@@H]1[C@H](O3)[C@@H](O)C(=C)[C@@H](O1)[C@H](C[C@@H]([C@@H]1O[C@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@H](CC[C@@H]2O)CC(C(=O)O)(O)C
Isomeric Smiles
C[C@@H]1CC[C@@]2(CCCCO2)O[C@H]1[C@@H](C)C[C@H](O)[C@@H]1O[C@@H]2CC[C@]3(CC[C@H](O3)/C=C/[C@@H](C)[C@H]3CC(=C[C@]4(O[C@H](CC[C@@H]4O)CC(C)(O)C(=O)O)O3)C)O[C@@H]2[C@@H](O)C1=C
Calculated Properties
JChem
Acid pKa
3.761946
H Acceptors
13
H Donor
5
LogD (pH = 5.5)
3.3957899
LogD (pH = 7.4)
1.855299
Log P
5.134746
Molar Refractivity
210.7806
Polarizability
83.88593
Polar Surface Area
182.83
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.73
LOG S
-5.26
Solubility (Water)
4.42e-03 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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