Molecule

ID:3695

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₈O₆
Molecular Mass
386.52282
Exact Mass
386.26683894
Charge
0
InChI
InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1
InChIKey
HQZOLNNEQAKEHT-IBBGRPSASA-N
Canonic Smiles
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C[C@H](C(=O)[C@@H]([C@H]([C@H]1C)O)C)C)C
Isomeric Smiles
C1(=O)[C@@H]([C@H]([C@@H]([C@H]([C@H](C[C@H](C(=O)[C@@H]([C@H]([C@H]([C@@H](CC)O1)C)O)C)C)C)O)C)O)C
Calculated Properties
JChem
Acid pKa
13.99547
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.869199
LogD (pH = 7.4)
2.869199
Log P
2.869199
Molar Refractivity
102.9425
Polarizability
41.40656
Polar Surface Area
104.06
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.8
LOG S
-2.54
Solubility (Water)
1.12e+00 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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