Molecule

ID:132528

General Information
Structure
MolImage
Molecular Formula
C₅₀H₈₃NO₂₃
Molecular Mass
1066.18692
Exact Mass
1065.53558792
Charge
0
InChI
InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/b15-14-,23-18-;/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1
InChIKey
ICVKYYINQHWDLM-YOMZPPEJSA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)O)O.O=CC[C@H]1C[C@@H](C)C(=O)/C=C\C(=C/[C@@H]([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)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)\C
Isomeric Smiles
CC[C@@H]1[C@H](/C=C(\C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)O)N(C)C)O)CC=O)C)/C)CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O)OC)OC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
12.436767
H Acceptors
17
H Donor
5
LogD (pH = 5.5)
0.61862975
LogD (pH = 7.4)
2.1053298
Log P
2.3159072
Molar Refractivity
232.2071
Polarizability
93.33953
Polar Surface Area
238.67
Rotatable Bonds
16
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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