Molecule

ID:133142

General Information
Structure
MolImage
Molecular Formula
C₄₈H₇₄O₁₄
Molecular Mass
875.09276
Exact Mass
874.50785705
Charge
0
InChI
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
AZSNMRSAGSSBNP-XKKMCYFKSA-N
Canonic Smiles
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C\C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C\2/C)O[C@]2(C3)CC[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C
Isomeric Smiles
CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]1C[C@H](O2)C/C=C(\[C@H]([C@H](/C=C\C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O1)O)C)O[C@H]1C[C@@H]([C@H]([C@@H](O1)C)O[C@H]1C[C@@H]([C@H]([C@@H](O1)C)O)OC)OC)/C)C
Calculated Properties
JChem
Acid pKa
12.467905
H Acceptors
13
H Donor
3
LogD (pH = 5.5)
5.8257456
LogD (pH = 7.4)
5.825742
Log P
5.8257456
Molar Refractivity
230.3276
Polarizability
92.01296
Polar Surface Area
170.06
Rotatable Bonds
8
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
No Data Available
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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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