Molecule

ID:70517

General Information
Structure
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Molecular Formula
C₄₃H₅₃NO₁₄
Molecular Mass
807.87922
Exact Mass
807.34660538
Charge
0
InChI
InChI=1S/C43H53NO14/c1-21-26(55-37(51)33(48)31(23-15-11-9-12-16-23)44-39(52)58-40(3,4)5)20-43(53)35(57-36(50)24-17-13-10-14-18-24)30-28-25(56-38(28)54-22(2)45)19-27(46)42(30,8)34(49)32(47)29(21)41(43,6)7/h9-18,25-28,30-33,35,38,46-48,53H,19-20H2,1-8H3,(H,44,52)/t25-,26+,27+,28?,30+,31+,32-,33-,35+,38+,42-,43-/m1/s1
InChIKey
BEDLLNJKXXVTSX-LWWLJZAUSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3C4[C@H](O[C@@H]4OC(=O)C)C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)O)c1ccccc1
Isomeric Smiles
C(=O)(c1ccccc1)O[C@H]1[C@@H]2C3[C@H](O[C@@H]3OC(=O)C)C[C@@H]([C@]2(C(=O)[C@@H](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)C)O
Calculated Properties
JChem
Acid pKa
10.983606
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
3.4272685
LogD (pH = 7.4)
3.4271567
Log P
3.42727
Molar Refractivity
203.5817
Polarizability
81.427376
Polar Surface Area
224.45
Rotatable Bonds
13
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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