Molecule

ID:106513

General Information
Structure
MolImage
Molecular Formula
C₃₈H₆₀FN₇O₁₃S
Molecular Mass
873.9855032
Exact Mass
873.39538424
Charge
0
InChI
InChI=1S/C38H60FN7O13S/c1-21(2)33(37(55)43-23(26(47)19-39)17-31(51)58-4)45-35(53)22(14-15-30(50)57-3)42-36(54)24(18-32(52)59-5)41-29(49)13-7-6-10-16-40-28(48)12-9-8-11-27-34-25(20-60-27)44-38(56)46-34/h21-25,27,33-34H,6-20H2,1-5H3,(H,40,48)(H,41,49)(H,42,54)(H,43,55)(H,45,53)(H2,44,46,56)/t22-,23-,24-,25-,27-,33-,34-/m0/s1
InChIKey
ZRAMQWYBTNBGSD-YCXFPXQESA-N
Canonic Smiles
COC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)C(C)C)CCC(=O)OC)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
CC([C@@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)CC(=O)OC)CCC(=O)OC)C
Calculated Properties
JChem
Acid pKa
11.362977
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-1.4252543
LogD (pH = 7.4)
-1.4252942
Log P
-1.4252522
Molar Refractivity
210.4257
Polarizability
83.23365
Polar Surface Area
282.6
Rotatable Bonds
31
Lipinski's Rule of Five
false
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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