Molecule

ID:127598

General Information
Structure
MolImage
Molecular Formula
C₇₇H₁₃₉N₃O₃₁
Molecular Mass
1602.92906
Exact Mass
1601.93925468
Charge
0
InChI
InChI=1S/C77H139N3O31/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-56(91)80-48(49(88)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2)45-102-73-65(98)63(96)67(54(43-84)105-73)107-75-66(99)71(111-77(76(100)101)39-50(89)57(78-46(3)86)70(110-77)59(92)51(90)40-81)68(55(44-85)106-75)108-72-58(79-47(4)87)69(61(94)53(42-83)103-72)109-74-64(97)62(95)60(93)52(41-82)104-74/h35,37,48-55,57-75,81-85,88-90,92-99H,5-34,36,38-45H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,100,101)/t48-,49-,50-,51+,52+,53+,54+,55+,57+,58+,59+,60-,61-,62-,63+,64+,65+,66+,67+,68-,69+,70+,71+,72-,73+,74-,75-,77-/m0/s1
InChIKey
GTTLZSUWCRJZRC-CAVGVHMXSA-N
Canonic Smiles
CCCCCCCCCCCCCCC/C=C/[C@@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
Isomeric Smiles
O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@]3(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)[C@H]2O)[C@@H](CO)O[C@@H](OC[C@@H]([C@@H](O)/C=C/CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H]1O
Calculated Properties
JChem
Acid pKa
2.8020196
H Acceptors
31
H Donor
20
LogD (pH = 5.5)
1.1200218
LogD (pH = 7.4)
0.26524156
Log P
3.7591555
Molar Refractivity
394.4075
Polarizability
160.19633
Polar Surface Area
540.58
Rotatable Bonds
56
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
No Data Available
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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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