Molecule

ID:649

General Information
Structure
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Molecular Formula
C₂₇H₄₁NO₆
Molecular Mass
475.61754
Exact Mass
475.29338804
Charge
0
InChI
InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3
InChIKey
FWFVLWGEFDIZMJ-UHFFFAOYSA-N
Canonic Smiles
CCN(CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)CC
Isomeric Smiles
OC1(C2(C(C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)C2)CC1)C)C(=O)COC(=O)CN(CC)CC
Calculated Properties
JChem
Acid pKa
12.607479
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3416194
LogD (pH = 7.4)
2.2769167
Log P
2.3214061
Molar Refractivity
129.4777
Polarizability
51.001488
Polar Surface Area
104.14
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.82
LOG S
-3.75
Solubility (Water)
8.55e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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