Molecule

ID:106531

General Information
Structure
MolImage
Molecular Formula
C₃₈H₆₂FN₇O₁₂S
Molecular Mass
860.0019832
Exact Mass
859.41611968
Charge
0
InChI
InChI=1S/C38H62FN7O12S/c1-6-21(2)32(44-29(50)14-8-7-11-17-40-28(49)13-10-9-12-27-34-25(20-59-27)43-38(56)46-34)36(54)41-23(15-16-30(51)57-4)35(53)45-33(22(3)47)37(55)42-24(26(48)19-39)18-31(52)58-5/h21-25,27,32-34,47H,6-20H2,1-5H3,(H,40,49)(H,41,54)(H,42,55)(H,44,50)(H,45,53)(H2,43,46,56)/t21-,22-,23+,24+,25+,27+,32+,33+,34+/m1/s1
InChIKey
IYEFTEIWZOFJHC-ALOGYFKQSA-N
Canonic Smiles
COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)[C@H](O)C)NC(=O)[C@H]([C@@H](CC)C)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
CC[C@@H](C)[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Calculated Properties
JChem
Acid pKa
11.235182
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
-1.1151013
LogD (pH = 7.4)
-1.1151569
Log P
-1.1151006
Molar Refractivity
210.1847
Polarizability
83.019394
Polar Surface Area
276.53
Rotatable Bonds
30
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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