Molecule

ID:119367

General Information
Structure
Molecular Formula
C₂₄H₃₂O₄S
Molecular Mass
416.57348
Exact Mass
416.2021305
Charge
0
InChI
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17?,18?,19-,21-,22+,23+,24-/m1/s1
InChIKey
LXMSZDCAJNLERA-QAZKTBEPSA-N
Canonic Smiles
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2(C2[C@@H]1C1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C
Isomeric Smiles
[C@@]12(C(=CC(=O)CC2)C[C@H]([C@@H]2C1CC[C@]1(C2CC[C@@]21OC(=O)CC2)C)SC(=O)C)C
Calculated Properties
JChem
Acid pKa
18.006086
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6367545
LogD (pH = 7.4)
3.6367545
Log P
3.6367545
Molar Refractivity
113.5043
Polarizability
45.06745
Polar Surface Area
60.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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