[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate

C41H34N2O11 — CID 10417492

IUPAC[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
SMILESNC(=NO)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C41H34N2O11/c42-36(43-49)35(54-41(48)31-24-14-5-15-25-31)34(53-40(47)30-22-12-4-13-23-30)33(52-39(46)29-20-10-3-11-21-29)32(51-38(45)28-18-8-2-9-19-28)26-50-37(44)27-16-6-1-7-17-27/h1-25,32-35,49H,26H2,(H2,42,43)/t32-,33-,34+,35+/m1/s1
InChIKeyUBTXHYTZKIJDEN-WDKGQIBQSA-N
MW730.73 g/mol
LogP5.49
Rot. Bonds15

About [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate

[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate (PubChem CID 10417492) has the molecular formula C41H34N2O11 and a molecular weight of 730.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
PubChem CID10417492
Molecular FormulaC41H34N2O11
Molecular Weight730.73 g/mol
Exact Mass730.22
IUPAC Name[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
SMILESNC(=NO)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C41H34N2O11/c42-36(43-49)35(54-41(48)31-24-14-5-15-25-31)34(53-40(47)30-22-12-4-13-23-30)33(52-39(46)29-20-10-3-11-21-29)32(51-38(45)28-18-8-2-9-19-28)26-50-37(44)27-16-6-1-7-17-27/h1-25,32-35,49H,26H2,(H2,42,43)/t32-,33-,34+,35+/m1/s1
InChIKeyUBTXHYTZKIJDEN-WDKGQIBQSA-N
XLogP5.49
TPSA190.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.73
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate with MolForge

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Related Compounds

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[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
CID 54433659
(2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate
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[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
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[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
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[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
CID 156726688
[(2R,3R)-4-benzoyloxy-2,3-bis(trimethylsilyloxy)butyl] benzoate
CID 67190343
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate?
The IUPAC name of [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate (CID 10417492) is [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate is NC(=NO)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate?
The InChIKey is UBTXHYTZKIJDEN-WDKGQIBQSA-N. The full InChI is InChI=1S/C41H34N2O11/c42-36(43-49)35(54-41(48)31-24-14-5-15-25-31)34(53-40(47)30-22-12-4-13-23-30)33(52-39(46)29-20-10-3-11-21-29)32(51-38(45)28-18-8-2-9-19-28)26-50-37(44)27-16-6-1-7-17-27/h1-25,32-35,49H,26H2,(H2,42,43)/t32-,33-,34+,35+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate?
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate has a molecular weight of 730.73 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate is sourced from PubChem (CID 10417492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).