Molecule

ID:73029

General Information
Structure
MolImage
Molecular Formula
C₄₁H₆₈O₁₄
Molecular Mass
784.97022
Exact Mass
784.46090686
Charge
0
InChI
InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39-,40-,41+/m0/s1
InChIKey
QMNWISYXSJWHRY-AUJDEUPOSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
[C@@H]1([C@@H]([C@H]([C@@H](OC1)O[C@@H]1C([C@H]2[C@]3(CC1)[C@]1([C@@H](C[C@@H]2O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)[C@]2([C@](CC1)([C@H]([C@H](C2)O)[C@@]1(CC[C@@H](O1)C(C)(C)O)C)C)C)C3)(C)C)O)O)O
Calculated Properties
JChem
Acid pKa
11.925284
H Acceptors
14
H Donor
9
LogD (pH = 5.5)
-0.3115432
LogD (pH = 7.4)
-0.31155598
Log P
-0.31154302
Molar Refractivity
194.5801
Polarizability
79.65742
Polar Surface Area
228.22
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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