Molecule

ID:106590

General Information
Structure
MolImage
Molecular Formula
C₅₆H₇₁N₁₉O₉
Molecular Mass
1154.28484
Exact Mass
1153.56821495
Charge
0
InChI
InChI=1S/C56H71N19O9/c57-51(58)65-25-9-19-39(71-49(78)41(21-11-27-67-53(61)62)74-55(80)82-31-33-13-3-1-4-14-33)47(76)69-35-23-24-38-44(29-35)84-45-30-43(36-17-7-8-18-37(36)46(45)70-38)73-48(77)40(20-10-26-66-52(59)60)72-50(79)42(22-12-28-68-54(63)64)75-56(81)83-32-34-15-5-2-6-16-34/h1-8,13-18,23-24,29-30,39-42H,9-12,19-22,25-28,31-32H2,(H,69,76)(H,71,78)(H,72,79)(H,74,80)(H,75,81)(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)(H4,63,64,68)/t39-,40+,41-,42+/m0/s1
InChIKey
MBCVYEKGEYAIDK-DIIMNECFSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc1c(n2)c2ccccc2/c(=N/C(=O)[C@H](NC(=O)[C@H](NC(=O)OCc2ccccc2)CCCNC(=N)N)CCCNC(=N)N)/c1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCNC(=N)N
Isomeric Smiles
NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1cc2oc3c(nc2cc1)c1c(cccc1)/c(=N/C(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)CCCNC(=N)N)/c3
Calculated Properties
JChem
H Acceptors
21
H Donor
17
LogD (pH = 5.5)
-8.962005
LogD (pH = 7.4)
-8.94876
Log P
0.69966114
Molar Refractivity
356.7493
Polarizability
118.05002
Polar Surface Area
462.58
Rotatable Bonds
31
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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