Molecule

ID:118980

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O₃
Molecular Mass
332.47698
Exact Mass
332.23514488
Charge
0
InChI
InChI=1S/C21H32O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h3,15-18,22H,4-13H2,1-2H3/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKey
QIOYEDVDPAWRGZ-RABCQHRBSA-N
Canonic Smiles
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC1(C2)OCCO1
Isomeric Smiles
[C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1O)C)CC1(OCCO1)CC2)C
Calculated Properties
JChem
Acid pKa
19.377699
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2658184
LogD (pH = 7.4)
3.2658184
Log P
3.2658184
Molar Refractivity
94.7027
Polarizability
37.52401
Polar Surface Area
38.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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