[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate

C28H28F3N3O13 — CID 10699652

IUPAC[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate
SMILESC[C@@H]1OC(O)C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1O[C@H]1CC(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1
InChIInChI=1S/C28H28F3N3O13/c1-13-23(47-26(37)16-5-9-18(10-6-16)34(41)42)19(32-27(38)28(29,30)31)11-22(44-13)46-24-14(2)43-21(35)12-20(24)45-25(36)15-3-7-17(8-4-15)33(39)40/h3-10,13-14,19-24,35H,11-12H2,1-2H3,(H,32,38)/t13-,14-,19?,20-,21?,22-,23+,24+/m0/s1
InChIKeyINKNHNVYDRSUNH-UNUQKANBSA-N
MW671.53 g/mol
LogP2.95
Rot. Bonds9

About [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate

[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate (PubChem CID 10699652) has the molecular formula C28H28F3N3O13 and a molecular weight of 671.53 g/mol. Its IUPAC name is [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate
PubChem CID10699652
Molecular FormulaC28H28F3N3O13
Molecular Weight671.53 g/mol
Exact Mass671.16
IUPAC Name[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate
SMILESC[C@@H]1OC(O)C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1O[C@H]1CC(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1
InChIInChI=1S/C28H28F3N3O13/c1-13-23(47-26(37)16-5-9-18(10-6-16)34(41)42)19(32-27(38)28(29,30)31)11-22(44-13)46-24-14(2)43-21(35)12-20(24)45-25(36)15-3-7-17(8-4-15)33(39)40/h3-10,13-14,19-24,35H,11-12H2,1-2H3,(H,32,38)/t13-,14-,19?,20-,21?,22-,23+,24+/m0/s1
InChIKeyINKNHNVYDRSUNH-UNUQKANBSA-N
XLogP2.95
TPSA215.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate with MolForge

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Related Compounds

[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88696217
[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88671305
[(2R,3R,4S,6R)-6-chloro-4-[(2-chloroacetyl)amino]-2-methyloxan-3-yl] 4-nitrobenzoate
CID 70477955
N-[(2S,3S,4S,6S)-6-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]oxy]-2-methyl-3-(4-nitrophenoxy)oxan-4-yl]-2,2,2-trifluoroacetamide
CID 10391104
[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
CID 176816511
(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid
CID 11618063
[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate
CID 101459790
[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate
CID 142537483

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate?
The IUPAC name of [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate (CID 10699652) is [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate is C[C@@H]1OC(O)C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1O[C@H]1CC(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1.
What is the InChIKey of [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate?
The InChIKey is INKNHNVYDRSUNH-UNUQKANBSA-N. The full InChI is InChI=1S/C28H28F3N3O13/c1-13-23(47-26(37)16-5-9-18(10-6-16)34(41)42)19(32-27(38)28(29,30)31)11-22(44-13)46-24-14(2)43-21(35)12-20(24)45-25(36)15-3-7-17(8-4-15)33(39)40/h3-10,13-14,19-24,35H,11-12H2,1-2H3,(H,32,38)/t13-,14-,19?,20-,21?,22-,23+,24+/m0/s1.
What are the key properties of [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate?
[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate has a molecular weight of 671.53 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 10699652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).