Molecule

ID:106262

General Information
Structure
MolImage
Molecular Formula
C₄₄H₆₁N₁₇O₁₂
Molecular Mass
1020.06184
Exact Mass
1019.46856048
Charge
0
InChI
InChI=1S/C44H61N17O12/c45-28-11-5-4-10-27(28)37(64)58-33(22-25-8-2-1-3-9-25)41(68)55-31(13-7-19-54-44(49)50)40(67)59-34(24-62)42(69)56-30(12-6-18-53-43(47)48)39(66)57-32(16-17-36(46)63)38(65)52-21-20-51-29-15-14-26(60(70)71)23-35(29)61(72)73/h1-5,8-11,14-15,23,30-34,51,62H,6-7,12-13,16-22,24,45H2,(H2,46,63)(H,52,65)(H,55,68)(H,56,69)(H,57,66)(H,58,64)(H,59,67)(H4,47,48,53)(H4,49,50,54)/t30-,31-,32-,33-,34-/m0/s1
InChIKey
WTDLPWUTCXEGNV-LJADHVKFSA-N
Canonic Smiles
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCC(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1N)Cc1ccccc1)CCCNC(=N)N
Isomeric Smiles
NC(=O)CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.996856
H Acceptors
20
H Donor
16
LogD (pH = 5.5)
-7.212158
LogD (pH = 7.4)
-7.1998363
Log P
-3.0437276
Molar Refractivity
285.7796
Polarizability
98.65591
Polar Surface Area
491.41
Rotatable Bonds
31
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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