Molecule

ID:103585

General Information
Structure
MolImage
Molecular Formula
C₄₂H₇₅N₃O₁₆
Molecular Mass
878.0554
Exact Mass
877.51473334
Charge
0
InChI
InChI=1S/C42H75N3O16/c1-21(24-7-8-25-32-26(18-30(52)42(24,25)3)41(2)11-10-23(48)16-22(41)17-27(32)49)6-9-31(53)45(14-4-12-43-39(60)37(58)35(56)33(54)28(50)19-46)15-5-13-44-40(61)38(59)36(57)34(55)29(51)20-47/h21-30,32-38,46-52,54-59H,4-20H2,1-3H3,(H,43,60)(H,44,61)/t21-,22-,23-,24+,25-,26+,27-,28+,29+,30+,32+,33+,34+,35-,36-,37+,38+,41+,42-/m1/s1
InChIKey
ZWEVPYNPHSPIFU-LOBGNXFISA-N
Canonic Smiles
OC[C@@H]([C@@H]([C@H]([C@@H](/C(=N/CCCN(C(=O)CC[C@H]([C@@H]1CC[C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C)CCC/N=C(/[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)\O)/O)O)O)O)O
Isomeric Smiles
C[C@H](CCC(=O)N(CCC/N=C(/[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)\O)CCC/N=C(/[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)\O)[C@@H]1CC[C@@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@@H]1C[C@H]3O)O
Calculated Properties
JChem
Acid pKa
5.1332192
H Acceptors
18
H Donor
15
LogD (pH = 5.5)
-5.925826
LogD (pH = 7.4)
-9.164698
Log P
-5.4428525
Molar Refractivity
219.2209
Polarizability
87.10316
Polar Surface Area
348.48
Rotatable Bonds
22
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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