Molecule

ID:132682

General Information
Structure
MolImage
Molecular Formula
C₄₉H₉₃NO₁₇S
Molecular Mass
1000.32422
Exact Mass
999.61642152
Charge
0
InChI
InChI=1S/C37H67NO13.C12H26O4S/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-12H2,1H3,(H,13,14,15)/t18-,19+,20?,21+,22-,23-,24-,25?,26-,28+,29+,30+,31-,32-,34-,35-,36+,37?;/m0./s1
InChIKey
SKDGGFHGLZBNBC-NIMBSKFASA-N
Canonic Smiles
CCC1OC(=O)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C[C@@H](C(=O)C([C@H](C1(C)O)O)C)C)(C)O.CCCCCCCCCCCCOS(=O)(=O)O
Isomeric Smiles
CCCCCCCCCCCCOS(=O)(=O)O.CCC1C([C@@H](C(C(=O)[C@H](C[C@]([C@H]([C@@H]([C@H]([C@@H](C(=O)O1)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)(C)O)C)C)O)(C)O
Calculated Properties
JChem
Acid pKa
12.438841
H Acceptors
13
H Donor
5
LogD (pH = 5.5)
-0.1920999
LogD (pH = 7.4)
1.5732646
Log P
2.5963888
Molar Refractivity
186.0371
Polarizability
75.76136
Polar Surface Area
193.91
Rotatable Bonds
19
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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