Molecule

ID:72799

General Information
Structure
MolImage
Molecular Formula
C₄₃H₅₈N₄O₁₂
Molecular Mass
822.94022
Exact Mass
822.40512332
Charge
0
InChI
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
JQXXHWHPUNPDRT-WLSIYKJHSA-N
Canonic Smiles
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(CC4)C)c(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C
Isomeric Smiles
[C@@H]1([C@@H]([C@@H]([C@@H]([C@H](/C=C/O[C@]2(Oc3c(c(c4c(c(NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]1C)O)C)/C)c(c(c4c3C2=O)O)/C=N/N1CCN(CC1)C)O)O)C)C)OC)C)OC(=O)C)C)O
Calculated Properties
JChem
Acid pKa
6.8984513
H Acceptors
14
H Donor
6
LogD (pH = 5.5)
1.6852435
LogD (pH = 7.4)
2.7622907
Log P
2.7698967
Molar Refractivity
225.5828
Polarizability
86.47999
Polar Surface Area
220.15
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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