Molecule

ID:5932

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀O₅
Molecular Mass
374.4706
Exact Mass
374.20932406
Charge
0
InChI
InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1
InChIKey
IRQUJNVGEAJGSD-KIEDKLRZSA-N
Canonic Smiles
OC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
Isomeric Smiles
C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@H]12)CC[C@]1([C@H]3CC[C@H]1OC(=O)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.310468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.116613
LogD (pH = 7.4)
0.37601727
Log P
3.3313644
Molar Refractivity
99.9995
Polarizability
39.4706
Polar Surface Area
80.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.96
LOG S
-4.54
Solubility (Water)
1.08e-02 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
Navigation
4-{[(1S,2R,10R,11S,14R,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]oxy}-4-oxobutanoic acid|SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETR... | Molfinder