Molecule

ID:3157

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₅N₆O₁₆P
Molecular Mass
788.693361
Exact Mass
788.26296602
Charge
0
InChI
InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18-,19+,20-,22+,24-,25-,26+,30+/m1/s1
InChIKey
GBMIGEWJAPFSQI-FLVBPUPRSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)O[P@](=O)(OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]([C@@H]([C@@H](Cc1ccc(cc1)N1CN2[C@H]([C@@H]1C)[C@@H](C)Nc1c2c(=O)[nH]c(n1)N)O)O)O)O
Isomeric Smiles
C[C@H]1Nc2c(N3CN([C@@H](C)[C@H]13)c1ccc(C[C@@H](O)[C@@H](O)[C@H](O)CO[C@H]3O[C@H](CO[P@](=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H]3O)cc1)c(=O)[nH]c(N)n2
Calculated Properties
JChem
Acid pKa
1.7480149
H Acceptors
19
H Donor
11
LogD (pH = 5.5)
-7.569602
LogD (pH = 7.4)
-11.042409
Log P
-2.5640953
Molar Refractivity
190.0835
Polarizability
70.940834
Polar Surface Area
335.96
Rotatable Bonds
17
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.15
LOG S
-2.73
Solubility (Water)
1.48e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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