Molecule

ID:129921

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₄O₄S₂
Molecular Mass
450.65436
Exact Mass
450.18985157
Charge
0
InChI
InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKey
YUOZKOLALXNELS-SQVYRKCQSA-N
Canonic Smiles
CC(=O)S[C@@H]1CC2=CC(=O)C[C@@H]([C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]([C@]1(CC2)C)(C)O)C)SC(=O)C
Isomeric Smiles
CC(=O)S[C@@H]1CC2=CC(=O)C[C@@H]([C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]([C@]1(CC2)C)(C)O)C)SC(=O)C
Calculated Properties
JChem
Acid pKa
17.818014
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2387292
LogD (pH = 7.4)
3.2387295
Log P
3.2387295
Molar Refractivity
123.1132
Polarizability
48.826073
Polar Surface Area
71.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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