Molecule

ID:131884

General Information
Structure
MolImage
Molecular Formula
C₄₅H₆₉N₁₅O₁₄S₂
Molecular Mass
1108.25146
Exact Mass
1107.45898396
Charge
0
InChI
InChI=1S/C45H69N15O14S2/c1-3-22(2)36-43(73)55-27(12-13-32(47)62)39(69)57-29(17-33(48)63)40(70)58-30(21-76-75-20-25(46)37(67)56-28(41(71)59-36)16-23-8-10-24(61)11-9-23)44(74)60-15-5-7-31(60)42(72)54-26(6-4-14-51-45(49)50)38(68)53-18-34(64)52-19-35(65)66/h8-11,22,25-31,36,61H,3-7,12-21,46H2,1-2H3,(H2,47,62)(H2,48,63)(H,52,64)(H,53,68)(H,54,72)(H,55,73)(H,56,67)(H,57,69)(H,58,70)(H,59,71)(H,65,66)(H4,49,50,51)
InChIKey
QYRKJYKINGSJEP-UHFFFAOYSA-N
Canonic Smiles
CCC(C1NC(=O)C(NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NCC(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)C
Isomeric Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)O)CC(=O)N)CCC(=O)N
Calculated Properties
JChem
Acid pKa
-1.0155488
H Acceptors
18
H Donor
16
LogD (pH = 5.5)
-11.077209
LogD (pH = 7.4)
-9.419808
Log P
-9.105454
Molar Refractivity
282.8449
Polarizability
106.30806
Polar Surface Area
484.74
Rotatable Bonds
21
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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