Molecule
ID:119271
General Information
Molecular Formula
C₂₃H₃₃NO₃
Molecular Mass
371.51302
Exact Mass
371.24604392
Charge
0
InChI
InChI=1S/C23H33NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21,26H,6,8-13H2,1-4H3/b24-14-/t17-,18-,20-,21-,22-,23+/m0/s1
InChIKey
OVKSHCIVDWZSJD-ZYCYNAJASA-N
Canonic Smiles
O/N=C(\C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)/C
Isomeric Smiles
[C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(=O)C)CC3)C)CC2)/C(=N\O)/C)C
Calculated Properties
JChem
Acid pKa
11.312022
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.880089
LogD (pH = 7.4)
3.8822656
Log P
3.8823514
Molar Refractivity
107.6058
Polarizability
41.87549
Polar Surface Area
58.89
Rotatable Bonds
3
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
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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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