Molecule

ID:131347

General Information
Structure
MolImage
Molecular Formula
C₆₄H₉₀N₁₂O₂₇S
Molecular Mass
1491.5286
Exact Mass
1490.57590668
Charge
0
InChI
InChI=1S/C64H90N12O27S/c1-5-33(4)53(75-58(92)41(21-26-51(84)85)68-55(89)38(18-23-48(78)79)69-60(94)44(29-34-10-7-6-8-11-34)72-54(88)37(65)31-52(86)87)63(97)76-27-9-12-46(76)62(96)70-40(20-25-50(82)83)56(90)67-39(19-24-49(80)81)57(91)74-45(30-35-13-15-36(16-14-35)103-104(100,101)102)61(95)73-43(28-32(2)3)59(93)71-42(64(98)99)17-22-47(66)77/h6-8,10-11,13-16,32-33,37-46,53H,5,9,12,17-31,65H2,1-4H3,(H2,66,77)(H,67,90)(H,68,89)(H,69,94)(H,70,96)(H,71,93)(H,72,88)(H,73,95)(H,74,91)(H,75,92)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,98,99)(H,100,101,102)
InChIKey
DRTFLFZDIZEZKV-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)CC(C)C)Cc1ccc(cc1)OS(=O)(=O)O)CCC(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C
Isomeric Smiles
CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(cc1)OS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)N
Calculated Properties
JChem
Acid pKa
-2.0350995
H Acceptors
27
H Donor
18
LogD (pH = 5.5)
-15.867873
LogD (pH = 7.4)
-24.867119
Log P
-4.7798567
Molar Refractivity
351.4509
Polarizability
139.08853
Polar Surface Area
638.72
Rotatable Bonds
47
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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