Molecule

ID:106021

General Information
Structure
MolImage
Molecular Formula
C₇₁H₁₂₆N₂₂O₂₂S
Molecular Mass
1671.95934
Exact Mass
1670.91377478
Charge
0
InChI
InChI=1S/C71H126N22O22S/c1-36(2)31-48(57(75)102)90-63(108)45(20-15-29-78-71(76)77)88-69(114)56(40(7)95)92-59(104)39(6)80-61(106)43(18-10-13-27-73)87-68(113)52-21-16-30-93(52)70(115)47(23-25-55(100)101)89-64(109)46(22-24-54(98)99)86-65(110)49(32-37(3)4)91-58(103)38(5)81-66(111)50(34-94)83-53(97)33-79-60(105)42(17-9-12-26-72)84-62(107)44(19-11-14-28-74)85-67(112)51(35-116)82-41(8)96/h36-40,42-52,56,94-95,116H,9-35,72-74H2,1-8H3,(H2,75,102)(H,79,105)(H,80,106)(H,81,111)(H,82,96)(H,83,97)(H,84,107)(H,85,112)(H,86,110)(H,87,113)(H,88,114)(H,89,109)(H,90,108)(H,91,103)(H,92,104)(H,98,99)(H,100,101)(H4,76,77,78)
InChIKey
CBYSHGDIDJRAEW-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CCCNC(=N)N)C(O)C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CS)CCCCN)CCCCN)CO)C)CC(C)C)CCC(=O)O)CCC(=O)O
Isomeric Smiles
CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C)C(C)O)C(=O)N
Calculated Properties
JChem
Acid pKa
3.2756214
H Acceptors
28
H Donor
26
LogD (pH = 5.5)
-20.462063
LogD (pH = 7.4)
-19.317158
Log P
-15.264774
Molar Refractivity
426.645
Polarizability
163.68951
Polar Surface Area
725.82
Rotatable Bonds
58
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
No Data Available
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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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