Molecule

ID:1658

General Information
Structure
MolImage
Molecular Formula
C₄₂H₇₅N₃O₁₅
Molecular Mass
862.056
Exact Mass
861.51981872
Charge
0
InChI
InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23+,24+,25+,26+,27+,28+,29-,30-,31-,33-,34-,35+,36+,37+,38+,41+,42-/m1/s1
InChIKey
OJSUWTDDXLCUFR-YVKIRAPASA-N
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@@H](C(=O)NCCCN(C(=O)CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)CCCNC(=O)[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
Isomeric Smiles
C[C@H](CCC(=O)N(CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
Calculated Properties
JChem
Acid pKa
11.701898
H Acceptors
15
H Donor
14
LogD (pH = 5.5)
-4.7774835
LogD (pH = 7.4)
-4.777505
Log P
-4.7774835
Molar Refractivity
216.585
Polarizability
86.51256
Polar Surface Area
321.27
Rotatable Bonds
22
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.19
LOG S
-3.38
Solubility (Water)
3.61e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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