Molecule

ID:1187

General Information
Structure
MolImage
Molecular Formula
C₄₁H₆₇NO₁₅
Molecular Mass
813.96838
Exact Mass
813.45107045
Charge
0
InChI
InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
InChIKey
LQCLVBQBTUVCEQ-QTFUVMRISA-N
Canonic Smiles
CO[C@H]1C[C@@H](O[C@H]([C@@H]1OC(=O)C)C)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)C)N(C)C)[C@@H](C)C[C@]2(OC2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]1C)C)C)OC(=O)C)C
Isomeric Smiles
O1[C@]2(C[C@@H]([C@H](O[C@@H]3O[C@@H](C[C@H](N(C)C)[C@H]3OC(=O)C)C)[C@H]([C@H](O[C@@H]3O[C@H]([C@H](OC(=O)C)[C@@H](OC)C3)C)[C@H](C(=O)O[C@@H]([C@@H]([C@H](OC(=O)C)[C@H](C2=O)C)C)C)C)C)C)C1
Calculated Properties
JChem
LogD (pH = 7.4)
3.18
LogD (pH = 5.5)
1.43
Log P
4.30
Rotatable Bonds
12
H Donor
0
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
8.49
Polar Surface Area
184.19
Polarizability
85.44
Molar Refractivity
201.15
LOG S
-3.43
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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