Molecule

ID:6157

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₄O₆
Molecular Mass
430.53386
Exact Mass
430.23553881
Charge
0
InChI
InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1
InChIKey
JBBNFGYRYNBDIH-DBGGZKJISA-N
Canonic Smiles
O=C(O[C@@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCC(=O)C=C1CC3)CC[C@@H]2C(=O)C)CCC(=O)O
Isomeric Smiles
C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)[C@H](OC(=O)CCC(=O)O)C[C@]1([C@H]3CC[C@@H]1C(=O)C)C
Calculated Properties
JChem
Acid pKa
4.2153034
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8016149
LogD (pH = 7.4)
0.082842246
Log P
3.1058278
Molar Refractivity
114.3426
Polarizability
45.08079
Polar Surface Area
97.74
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.2
LOG S
-4.7
Solubility (Water)
8.50e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation