Molecule

ID:110336

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₄O₃
Molecular Mass
334.49286
Exact Mass
334.25079495
Charge
0
InChI
InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1
InChIKey
HHUZGDMRRLQZIQ-PXWUZWBYSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Isomeric Smiles
O=C(C)[C@@H]1[C@]2(CC[C@H]3[C@@H](C[C@H](O)[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]2CC1)C
Calculated Properties
JChem
Acid pKa
14.751578
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.678173
LogD (pH = 7.4)
2.678173
Log P
2.678173
Molar Refractivity
94.4992
Polarizability
37.801956
Polar Surface Area
57.53
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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