Molecule

ID:107671

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O₂
Molecular Mass
316.47758
Exact Mass
316.24023026
Charge
0
InChI
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
XMRPGKVKISIQBV-BJMCWZGWSA-N
Canonic Smiles
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Isomeric Smiles
O=C1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)C)CC[C@@H]34)[C@@]2(C)CC1
Calculated Properties
JChem
LogD (pH = 7.4)
4.19
LogD (pH = 5.5)
4.19
Log P
4.19
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
19.40
Polar Surface Area
34.14
Polarizability
37.79
Molar Refractivity
91.88
LOG S
-5.16
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