Molecule

ID:125862

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₀O₅
Molecular Mass
386.4813
Exact Mass
386.20932406
Charge
0
InChI
InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1
InChIKey
YUWPMEXLKGOSBF-GACAOOTBSA-N
Canonic Smiles
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
O=C(OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3C(=CC[C@]12C)[C@@]1(C(=CC(=O)CC1)CC3)C)C
Calculated Properties
JChem
Acid pKa
12.606714
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.619477
LogD (pH = 7.4)
2.6194744
Log P
2.6194773
Molar Refractivity
105.809
Polarizability
41.239056
Polar Surface Area
80.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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