[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate

C59H48N8O18 — CID 89155051

IUPAC[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
SMILESO=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1.O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C30H24N4O10.C29H24N4O8/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20;34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16,23-25,39H,17-18H2;1-16H,17-20H2/t23-,24-,25+,30-;/m1./s1
InChIKeyNJPCVWLGEWSYIO-BQZVOSRDSA-N
MW1157.07 g/mol
LogP4.80
Rot. Bonds22

About [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate

[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate (PubChem CID 89155051) has the molecular formula C59H48N8O18 and a molecular weight of 1157.07 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
PubChem CID89155051
Molecular FormulaC59H48N8O18
Molecular Weight1157.07 g/mol
Exact Mass1156.31
IUPAC Name[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
SMILESO=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1.O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C30H24N4O10.C29H24N4O8/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20;34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16,23-25,39H,17-18H2;1-16H,17-20H2/t23-,24-,25+,30-;/m1./s1
InChIKeyNJPCVWLGEWSYIO-BQZVOSRDSA-N
XLogP4.80
TPSA342.98 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.07
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
The IUPAC name of [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate (CID 89155051) is [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
The canonical SMILES for [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate is O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1.O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
The InChIKey is NJPCVWLGEWSYIO-BQZVOSRDSA-N. The full InChI is InChI=1S/C30H24N4O10.C29H24N4O8/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20;34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16,23-25,39H,17-18H2;1-16H,17-20H2/t23-,24-,25+,30-;/m1./s1.
What are the key properties of [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate has a molecular weight of 1157.07 g/mol, XLogP of 4.80, 22 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate;[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate is sourced from PubChem (CID 89155051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).