Molecule

ID:175

General Information
Structure
Molecular Formula
C₅₅H₈₄N₁₇O₂₁S₃+
Molecular Mass
1415.55176
Exact Mass
1414.51898079
Charge
1
InChI
InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1
InChIKey
OYVAGSVQBOHSSS-WXFSZRTFSA-O
Canonic Smiles
OCC1OC(O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2[nH]cnc2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O
Isomeric Smiles
s1c(nc(c1)c1scc(n1)C(=O)NCCC[S+](C)C)CCNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)[C@H](NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@@H](NC[C@H](N)C(=O)N)CC(=O)N)[C@@H](OC1OC(C(O)C(O)C1OC1OC(C(O)C(OC(=O)N)C1O)CO)CO)c1[nH]cnc1)C)C)[C@H](O)C
Calculated Properties
JChem
Acid pKa
11.34357
H Acceptors
28
H Donor
20
LogD (pH = 5.5)
-9.303759
LogD (pH = 7.4)
-8.932185
Log P
-9.710223
Molar Refractivity
344.1594
Polarizability
132.3702
Polar Surface Area
627.07
Rotatable Bonds
36
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.52
LOG S
-4.71
Solubility (Water)
2.82e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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