Molecule

ID:130470

General Information
Structure
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Molecular Formula
C₄₆H₆₀FN₃O₁₃
Molecular Mass
881.9793032
Exact Mass
881.41101722
Charge
0
InChI
InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1
InChIKey
MODVSQKJJIBWPZ-VLLPJHQWSA-N
Canonic Smiles
CN(C[C@@H]1O[C@H]2[C@@H](O1)[C@]1(C)CC[C@@H]3[C@]([C@H]1[C@@H]([C@]1(C(C2=C(C)[C@@H](OC(=O)[C@@H]([C@H](c2ncccc2F)NC(=O)OC(C)(C)C)O)C1)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C)C
Isomeric Smiles
CC1=C2[C@@H]3[C@H]([C@@]4(CC[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c1c(cccn1)F)NC(=O)OC(C)(C)C)O)O)OC(=O)c1ccccc1)(CO5)OC(=O)C)C)O[C@@H](O3)CN(C)C
Calculated Properties
JChem
Acid pKa
11.716373
H Acceptors
11
H Donor
3
LogD (pH = 5.5)
2.0296652
LogD (pH = 7.4)
3.6871405
Log P
4.070972
Molar Refractivity
221.0239
Polarizability
88.45707
Polar Surface Area
201.51
Rotatable Bonds
15
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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