Molecule

ID:132721

General Information
Structure
MolImage
Molecular Formula
C₅₇H₈₉N₁₇O₂₃
Molecular Mass
1380.41666
Exact Mass
1379.63172219
Charge
0
InChI
InChI=1S/C57H89N17O23/c1-27(2)24-38(74-50(92)32(7-5-23-64-57(61)62)67-47(89)31(58)6-4-22-63-56(59)60)55(97)72-37(16-21-44(84)85)54(96)71-36(15-20-43(82)83)53(95)70-35(14-19-42(80)81)52(94)69-34(13-18-41(78)79)51(93)68-33(12-17-40(76)77)49(91)66-28(3)46(88)73-39(48(90)65-26-45(86)87)25-29-8-10-30(75)11-9-29/h8-11,27-28,31-39,75H,4-7,12-26,58H2,1-3H3,(H,65,90)(H,66,91)(H,67,89)(H,68,93)(H,69,94)(H,70,95)(H,71,96)(H,72,97)(H,73,88)(H,74,92)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H4,59,60,63)(H4,61,62,64)/t28-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
IZPALEYOHFCFHY-UYZDLLKLSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccc(cc1)O)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
Calculated Properties
JChem
Acid pKa
2.7942297
H Acceptors
30
H Donor
24
LogD (pH = 5.5)
-17.25617
LogD (pH = 7.4)
-23.801357
Log P
-11.262393
Molar Refractivity
350.0545
Polarizability
128.49573
Polar Surface Area
684.85
Rotatable Bonds
48
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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