[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate

C26H28N2O11 — CID 25058984

IUPAC[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
SMILESN#C/C=C1/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccc[nH]2)[C@H]1O
InChIInChI=1S/C26H28N2O11/c27-9-8-14-16(37-26-22(33)21(32)20(31)18(12-29)38-26)11-17(36-24(34)13-5-2-1-3-6-13)23(19(14)30)39-25(35)15-7-4-10-28-15/h1-8,10,16-23,26,28-33H,11-12H2/b14-8-/t16-,17+,18+,19-,20+,21-,22+,23-,26+/m0/s1
InChIKeyCPYMRMLEZYENLQ-KSUOYIDKSA-N
MW544.51 g/mol
LogP-0.83
Rot. Bonds7

About [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate

[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate (PubChem CID 25058984) has the molecular formula C26H28N2O11 and a molecular weight of 544.51 g/mol. Its IUPAC name is [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
PubChem CID25058984
Molecular FormulaC26H28N2O11
Molecular Weight544.51 g/mol
Exact Mass544.17
IUPAC Name[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
SMILESN#C/C=C1/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccc[nH]2)[C@H]1O
InChIInChI=1S/C26H28N2O11/c27-9-8-14-16(37-26-22(33)21(32)20(31)18(12-29)38-26)11-17(36-24(34)13-5-2-1-3-6-13)23(19(14)30)39-25(35)15-7-4-10-28-15/h1-8,10,16-23,26,28-33H,11-12H2/b14-8-/t16-,17+,18+,19-,20+,21-,22+,23-,26+/m0/s1
InChIKeyCPYMRMLEZYENLQ-KSUOYIDKSA-N
XLogP-0.83
TPSA211.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate (CID 25058984) is [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate is N#C/C=C1/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccc[nH]2)[C@H]1O.
What is the InChIKey of [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate?
The InChIKey is CPYMRMLEZYENLQ-KSUOYIDKSA-N. The full InChI is InChI=1S/C26H28N2O11/c27-9-8-14-16(37-26-22(33)21(32)20(31)18(12-29)38-26)11-17(36-24(34)13-5-2-1-3-6-13)23(19(14)30)39-25(35)15-7-4-10-28-15/h1-8,10,16-23,26,28-33H,11-12H2/b14-8-/t16-,17+,18+,19-,20+,21-,22+,23-,26+/m0/s1.
What are the key properties of [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate?
[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate has a molecular weight of 544.51 g/mol, XLogP of -0.83, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 25058984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).