Molecule
ID:119051
General Information
Molecular Formula
C₂₃H₃₂O₆
Molecular Mass
404.49658
Exact Mass
404.21988874
Charge
0
InChI
InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17?,18+,20+,21-,22-,23-/m0/s1
InChIKey
ODJLBQGVINUMMR-QSQRAYEHSA-N
Canonic Smiles
O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2C1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O
Isomeric Smiles
[C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)C=O)C)O
Calculated Properties
JChem
Acid pKa
7.1826363
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.859419
LogD (pH = 7.4)
0.44598752
Log P
0.86833715
Molar Refractivity
105.9169
Polarizability
41.95525
Polar Surface Area
104.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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