Molecule

ID:104918

General Information
Structure
MolImage
Molecular Formula
C₄₁H₆₄O₁₄
Molecular Mass
780.93846
Exact Mass
780.42960673
Charge
0
InChI
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
InChIKey
LTMHDMANZUZIPE-PUGKRICDSA-N
Canonic Smiles
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
Isomeric Smiles
O=C1OCC(=C1)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](O[C@@H]1O[C@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)C4)C)[C@@H](O)C3)C)[C@@H](O)C1)C2
Calculated Properties
JChem
LogD (pH = 7.4)
2.37
LogD (pH = 5.5)
2.37
Log P
2.37
Rotatable Bonds
7
H Donor
6
H Acceptors
13
Lipinski's Rule of Five
false
Acid pKa
12.98
Polar Surface Area
203.06
Polarizability
84.76
Molar Refractivity
193.23
LOG S
-2.84
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
No Data Available
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Molecule Details
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References
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Bioactivity
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