Molecule

ID:72789

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₀O₆
Molecular Mass
414.4914
Exact Mass
414.20423868
Charge
0
InChI
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
InChIKey
JUKPWJGBANNWMW-VWBFHTRKSA-N
Canonic Smiles
COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@@H]3O2)CCC(=O)O4)C
Isomeric Smiles
C1C(=O)C=C2[C@](C1)([C@]13[C@@H]([C@@H](C2)C(=O)OC)[C@H]2[C@](C[C@@H]1O3)([C@@]1(CC2)CCC(=O)O1)C)C
Calculated Properties
JChem
Acid pKa
15.113572
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3314128
LogD (pH = 7.4)
2.3314128
Log P
2.3314128
Molar Refractivity
106.6777
Polarizability
42.67
Polar Surface Area
82.2
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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