Molecule

ID:72544

General Information
Structure
MolImage
Molecular Formula
C₄₃H₅₃NO₁₄
Molecular Mass
807.87922
Exact Mass
807.34660538
Charge
0
InChI
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33?,35-,41+,42-,43+/m0/s1
InChIKey
ZDZOTLJHXYCWBA-JXHJHTFNSA-N
Canonic Smiles
CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1(C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O
Isomeric Smiles
c1ccccc1C(=O)O[C@H]1C2[C@]3([C@@H](C[C@@H]([C@@]2(C)C(=O)[C@H](O)C2=C([C@H](C[C@@]1(C2(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C)O)OC3)OC(=O)C
Calculated Properties
JChem
Acid pKa
10.957364
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
2.9167895
LogD (pH = 7.4)
2.9166708
Log P
2.916791
Molar Refractivity
203.9017
Polarizability
81.427376
Polar Surface Area
224.45
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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