Molecule

ID:129097

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₆O₃
Molecular Mass
336.50874
Exact Mass
336.26644501
Charge
0
InChI
InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey
SCPADBBISMMJAW-UHHUKTEYSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)[C@@H](O)C)C)C
Isomeric Smiles
O[C@H]1C[C@@H]2[C@]([C@@H]3[C@H]([C@H]4[C@](C)(CC3)[C@@](O)([C@@H](O)C)CC4)CC2)(C)CC1
Calculated Properties
JChem
Acid pKa
13.417381
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.8539984
LogD (pH = 7.4)
2.8539982
Log P
2.8539987
Molar Refractivity
95.2319
Polarizability
38.348473
Polar Surface Area
60.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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