Molecule

ID:1156

General Information
Structure
MolImage
Molecular Formula
C₄₂H₆₉NO₁₅
Molecular Mass
827.99496
Exact Mass
827.46672051
Charge
0
InChI
InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
InChIKey
XJSFLOJWULLJQS-NGVXBBESSA-N
Canonic Smiles
O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC(C)C)OC)OC(=O)C)C
Isomeric Smiles
O([C@H]1[C@H](N(C)C)[C@@H](O)[C@@H](O[C@@H]1C)O[C@H]1[C@H](C[C@H]([C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H](OC(=O)C)[C@@H]1OC)C)C)CC=O)[C@@H]1O[C@H]([C@H](OC(=O)CC(C)C)[C@](O)(C1)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.08
LogD (pH = 5.5)
0.33
Log P
3.22
Rotatable Bonds
14
H Donor
3
H Acceptors
13
Lipinski's Rule of Five
false
Acid pKa
8.51
Polar Surface Area
206.05
Polarizability
87.67
Molar Refractivity
211.03
LOG S
-2.61
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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