Molecule

ID:92107

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-BTNCCXBHSA-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]2[C@@H](O)C[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
N(C(=O)CC[C@H]([C@H]1[C@@]2([C@H]([C@@H]3[C@H]([C@@]4([C@@H](C[C@@H](O)CC4)C[C@@H]3O)C)C[C@@H]2O)CC1)C)C)(CCCNC(=O)[C@@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O
Calculated Properties
JChem
Acid pKa
11.701898
H Acceptors
16
H Donor
15
LogD (pH = 5.5)
-6.0862484
LogD (pH = 7.4)
-6.08627
Log P
-6.086248
Molar Refractivity
218.1775
Polarizability
87.18531
Polar Surface Area
341.5
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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