Molecule
ID:118941
General Information
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/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3/t14-,15-,16-,18-,19-,20-,21+/m0/s1
InChIKey
SFXPZLCQRZASKK-CKBUFISISA-N
Canonic Smiles
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C
Isomeric Smiles
[C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3([C@@H](CC1)C[C@H](CC3)O)C)CC2)C(=O)C)C
Calculated Properties
JChem
Acid pKa
18.296396
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8373256
LogD (pH = 7.4)
3.8373256
Log P
3.8373256
Molar Refractivity
93.7826
Polarizability
36.94731
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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