Molecule

ID:130508

General Information
Structure
MolImage
Molecular Formula
C₆₂H₉₀CoN₁₃O₁₅P
Molecular Mass
1347.363061
Exact Mass
1346.57489088
Charge
0
InChI
InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+2;/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56?,57-,59+,60-,61-,62-;;/m0../s1
InChIKey
DQOCFCZRZOAIBN-PMEYKKDOSA-L
Canonic Smiles
OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@H](CNC(=O)CC[C@@]1(C)/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=N[C@](C([C@@H]1CC(=O)N)[N-]2)(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)/C)/[C@@]([C@@H]4CCC(=O)N)(C)CC(=O)N)/C([C@@H]3CCC(=O)N)(C)C)C)[O-])O)n1cnc2c1cc(C)c(c2)C.O.[Co+2]
Isomeric Smiles
Cc1cc2c(cc1C)n(cn2)[C@@H]1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)([O-])O[C@@H](C)CNC(=O)CC[C@@]1([C@H](C2[C@]3([C@@]([C@@H](C(=N3)/C(=C\3/[C@@]([C@@H](C(=N3)/C=C\3/C([C@@H](C(=N3)/C(=C/1\[N-]2)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]
Calculated Properties
JChem
Acid pKa
1.8412305
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-7.2647085
LogD (pH = 7.4)
-3.3802807
Log P
-2.7134063
Molar Refractivity
330.719
Polarizability
129.30844
Polar Surface Area
460.05
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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