Molecule

ID:126909

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₀N₈O₁₀
Molecular Mass
802.8726
Exact Mass
802.36498984
Charge
0
InChI
InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
InChIKey
FHZPGIUBXYVUOY-VWGYHWLBSA-N
Canonic Smiles
OC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)Cc1ccccc1
Isomeric Smiles
C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
9.21173
H Acceptors
11
H Donor
10
LogD (pH = 5.5)
-3.7575488
LogD (pH = 7.4)
-2.089995
Log P
-1.7991893
Molar Refractivity
208.6616
Polarizability
81.253555
Polar Surface Area
295.61
Rotatable Bonds
19
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
No Data Available
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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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