Molecule

ID:126366

General Information
Structure
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Molecular Formula
C₅₀H₈₁N₄O₁₅P
Molecular Mass
1009.169701
Exact Mass
1008.54360454
Charge
0
InChI
InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
InChIKey
FKAWLXNLHHIHLA-YCBIHMBMSA-N
Canonic Smiles
COC[C@@H]([C@@H]([C@@H](C(=O)NCC[C@@H](c1occ(n1)/C=C/C[C@@H]1O[C@]2(C[C@H]([C@@H]1C)O)O[C@@H]([C@@H](C2(C)C)OP(=O)(O)O)[C@H](C[C@@H]([C@@H]([C@@H]([C@@H](/C=C(/C(=C/C=C/C(=C\C#N)/C)/C)\C)C)O)C)O)OC)C)O)O)N(C)C
Isomeric Smiles
N#C/C=C(\C=C\C=C(\C(=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1O[C@@]2(O[C@H]([C@H]([C@H](O)C2)C)C/C=C/c2nc(oc2)[C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@@H](N(C)C)COC)C([C@H]1OP(=O)(O)O)(C)C)\C)/C)/C
Calculated Properties
JChem
Acid pKa
1.1460295
H Acceptors
16
H Donor
8
LogD (pH = 5.5)
1.6894811
LogD (pH = 7.4)
0.49908644
Log P
1.7695262
Molar Refractivity
267.0961
Polarizability
103.73827
Polar Surface Area
286.99
Rotatable Bonds
26
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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