Molecule

ID:858

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₄O₃
Molecular Mass
406.55706
Exact Mass
406.25079495
Charge
0
InChI
InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1
InChIKey
UBWXUGDQUBIEIZ-QNTYDACNSA-N
Canonic Smiles
O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCc1ccccc1
Isomeric Smiles
O([C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@H]2C(=CC(=O)CC2)CC3)CC1)C)C(=O)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
19.278885
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.78541
LogD (pH = 7.4)
5.78541
Log P
5.78541
Molar Refractivity
118.4291
Polarizability
46.689083
Polar Surface Area
43.37
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.22
LOG S
-5.95
Solubility (Water)
4.58e-04 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...