Molecule

ID:4470

General Information
Structure
Molecular Formula
C₅₄H₉₂O₂₃
Molecular Mass
1109.29448
Exact Mass
1108.6029392
Charge
0
InChI
InChI=1S/C54H92O23/c1-22(2)10-9-13-54(8,77-49-45(69)41(65)38(62)31(74-49)21-70-47-43(67)39(63)35(59)28(18-55)71-47)25-12-15-53(7)34(25)27(58)17-26-33-23(3)16-32(51(4,5)24(33)11-14-52(26,53)6)75-50-46(42(66)37(61)30(20-57)73-50)76-48-44(68)40(64)36(60)29(19-56)72-48/h10,23-50,55-69H,9,11-21H2,1-8H3/t23-,24-,25+,26-,27-,28-,29-,30-,31-,32+,33?,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49+,50+,52-,53-,54+/m1/s1
InChIKey
JRZQHNRYHFRTFZ-MHMDWUMYSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)C3[C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
C(=CCC[C@@](O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)(C)[C@@H]1[C@H]2[C@@H](C[C@@H]3C4[C@@H](C[C@@H](C([C@@H]4CC[C@]3([C@@]2(CC1)C)C)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)(C)C
Calculated Properties
JChem
Acid pKa
11.751606
H Acceptors
23
H Donor
15
LogD (pH = 5.5)
-1.5644331
LogD (pH = 7.4)
-1.564452
Log P
-1.5644329
Molar Refractivity
266.9626
Polarizability
109.40082
Polar Surface Area
377.29
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.34
LOG S
-2.97
Solubility (Water)
1.18e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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