Molecule

ID:73270

General Information
Structure
MolImage
Molecular Formula
C₄₅H₅₃NO₁₄
Molecular Mass
831.90062
Exact Mass
831.34660538
Charge
0
InChI
InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1
InChIKey
DBXFAPJCZABTDR-UJLUYDJNSA-N
Canonic Smiles
C/C=C(/C(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)\C
Isomeric Smiles
c1cccc(c1)[C@@H]([C@H](C(=O)O[C@H]1C[C@@]2(C(C(=C1C)[C@H](C(=O)[C@]1([C@H]([C@]3([C@@H](C[C@@H]1O)OC3)OC(=O)C)[C@@H]2OC(=O)c1ccccc1)C)OC(=O)C)(C)C)O)O)NC(=O)/C(=C/C)/C
Calculated Properties
JChem
Acid pKa
10.363954
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
3.2230601
LogD (pH = 7.4)
3.2226717
Log P
3.223144
Molar Refractivity
212.3023
Polarizability
84.30143
Polar Surface Area
221.29
Rotatable Bonds
14
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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