Molecule

ID:131233

General Information
Structure
MolImage
Molecular Formula
C₃₈H₆₅NO₂₉
Molecular Mass
999.912
Exact Mass
999.36422507
Charge
0
InChI
InChI=1S/C38H65NO29/c1-9-18(48)23(53)26(56)35(59-9)66-31-17(39-11(3)45)34(67-32-22(52)15(7-43)61-37(28(32)58)64-29(13(47)5-41)20(50)12(46)4-40)63-16(8-44)30(31)65-38-33(25(55)21(51)14(6-42)62-38)68-36-27(57)24(54)19(49)10(2)60-36/h4,9-10,12-38,41-44,46-58H,5-8H2,1-3H3,(H,39,45)/t9-,10-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36-,37-,38-/m0/s1
InChIKey
SGJFQKVFOUQOTE-URTONSIPSA-N
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)O
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)CO)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)NC(=O)C)O)O)O
Calculated Properties
JChem
Acid pKa
11.393214
H Acceptors
29
H Donor
18
LogD (pH = 5.5)
-10.616755
LogD (pH = 7.4)
-10.6167965
Log P
-10.616754
Molar Refractivity
207.426
Polarizability
87.13499
Polar Surface Area
482.38
Rotatable Bonds
19
Lipinski's Rule of Five
false
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
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Molecule Details
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References
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Bioactivity
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