Molecule

ID:2196

General Information
Structure
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Molecular Formula
C₄₅H₆₀N₄O₁₄
Molecular Mass
880.9763
Exact Mass
880.41060262
Charge
0
InChI
InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m0/s1
InChIKey
MYMATQFDUQLSCD-WEIZKHOYSA-N
Canonic Smiles
OC(=O)CC[C@H]1/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=N[C@H]([C@]([C@]1(C)CC(=O)O)(N2)C)[C@@H](CC(=O)O)[C@]5(C)CCC(=O)O)/C)/[C@@H](C4(C)C)CCC(=O)O)/[C@@H]([C@@]3(C)CC(=O)O)CCC(=O)O
Isomeric Smiles
C/C/1=C\2/N[C@](C)([C@H]3N=C(/C(=C/4\N=C(/C=C/5\N=C1[C@](C)(CC(=O)O)[C@H]5CCC(=O)O)C(C)(C)[C@H]4CCC(=O)O)/C)[C@@](C)(CCC(=O)O)[C@@H]3CC(=O)O)[C@](C)(CC(=O)O)[C@H]2CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1065285
H Acceptors
18
H Donor
8
LogD (pH = 5.5)
-7.114985
LogD (pH = 7.4)
-17.498543
Log P
0.8875234
Molar Refractivity
225.6451
Polarizability
86.44265
Polar Surface Area
310.21
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.19
LOG S
-4.79
Solubility (Water)
1.43e-02 g/l
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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