Molecule
ID:118979
General Information
Molecular Formula
C₂₁H₃₂O₃
Molecular Mass
332.47698
Exact Mass
332.23514488
Charge
0
InChI
InChI=1S/C21H32O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h13-18,23H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
InChIKey
MSGQPOBWYUXEOQ-AHALKSICSA-N
Canonic Smiles
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C
Isomeric Smiles
[C@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)C[C@H](CC5)O)C)CC3)C[C@H]2O1)C)C(=O)C
Calculated Properties
JChem
Acid pKa
17.609266
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3263128
LogD (pH = 7.4)
3.3263128
Log P
3.3263128
Molar Refractivity
92.1581
Polarizability
37.14718
Polar Surface Area
49.83
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
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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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