Molecule

ID:2059

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₃N₅O₂₃P₂
Molecular Mass
879.608242
Exact Mass
879.18240592
Charge
0
InChI
InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14-,15-,18-,19-,20-,21+,22-,25+,27+/m0/s1
InChIKey
OJZCATPXPWFLHF-OVXNVHGFSA-N
Canonic Smiles
OC[C@@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)C)C)NC(=O)C
Isomeric Smiles
C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7075651
H Acceptors
20
H Donor
12
LogD (pH = 5.5)
-13.933741
LogD (pH = 7.4)
-17.285212
Log P
-6.020958
Molar Refractivity
178.272
Polarizability
72.52238
Polar Surface Area
422.21
Rotatable Bonds
20
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.24
LOG S
-1.98
Solubility (Water)
9.13e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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