Molecule
ID:304686
General Information
Molecular Formula
C₄₉H₅₆O₂₆
Molecular Mass
1060.95334
Exact Mass
1060.30598191
Charge
0
InChI
InChI=1S/C49H56O26/c1-23(50)62-21-39-42(68-29(7)56)44(69-30(8)57)47(71-32(10)59)49(73-39)75-45-43(74-41(60)16-13-33-11-14-35(64-25(3)52)37(19-33)66-27(5)54)40(22-63-24(2)51)72-48(46(45)70-31(9)58)61-18-17-34-12-15-36(65-26(4)53)38(20-34)67-28(6)55/h11-16,19-20,39-40,42-49H,17-18,21-22H2,1-10H3/b16-13+/t39-,40-,42-,43-,44+,45+,46-,47-,48-,49+/m1/s1
InChIKey
LDRYJMGKCCNYBN-NBSQHELQSA-N
Canonic Smiles
CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)/C=C/c1cc(c(cc1)OC(=O)C)OC(=O)C)COC(=O)C
Calculated Properties
JChem
H Acceptors
15
H Donor
0
LogD (pH = 5.5)
2.062573
LogD (pH = 7.4)
2.062573
Log P
2.062573
Molar Refractivity
241.4618
Polarizability
98.14926
Polar Surface Area
326.22
Rotatable Bonds
32
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