[(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate

C78H98N12O18 — CID 118697869

IUPAC[(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
SMILESO=C(OC[C@H](OC(=O)c1ccc(CCN2CCOCC2)nc1)[C@H](OC(=O)c1ccc(CCN2CCOCC2)nc1)[C@H](OC(=O)c1ccc(CCN2CCOCC2)nc1)[C@@H](COC(=O)c1ccc(CCN2CCOCC2)nc1)OC(=O)c1ccc(CCN2CCOCC2)nc1)c1ccc(CCN2CCOCC2)nc1
InChIInChI=1S/C78H98N12O18/c91-73(57-1-7-63(79-49-57)13-19-85-25-37-97-38-26-85)103-55-69(105-75(93)59-3-9-65(81-51-59)15-21-87-29-41-99-42-30-87)71(107-77(95)61-5-11-67(83-53-61)17-23-89-33-45-101-46-34-89)72(108-78(96)62-6-12-68(84-54-62)18-24-90-35-47-102-48-36-90)70(106-76(94)60-4-10-66(82-52-60)16-22-88-31-43-100-44-32-88)56-104-74(92)58-2-8-64(80-50-58)14-20-86-27-39-98-40-28-86/h1-12,49-54,69-72H,13-48,55-56H2/t69-,70+,71-,72+
InChIKeyTUWKHMNXVAYPLP-UNIDEBNKSA-N
MW1491.71 g/mol
LogP3.22
Rot. Bonds35

About [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate

[(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate (PubChem CID 118697869) has the molecular formula C78H98N12O18 and a molecular weight of 1491.71 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
PubChem CID118697869
Molecular FormulaC78H98N12O18
Molecular Weight1491.71 g/mol
Exact Mass1490.71
IUPAC Name[(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
SMILESO=C(OC[C@H](OC(=O)c1ccc(CCN2CCOCC2)nc1)[C@H](OC(=O)c1ccc(CCN2CCOCC2)nc1)[C@H](OC(=O)c1ccc(CCN2CCOCC2)nc1)[C@@H](COC(=O)c1ccc(CCN2CCOCC2)nc1)OC(=O)c1ccc(CCN2CCOCC2)nc1)c1ccc(CCN2CCOCC2)nc1
InChIInChI=1S/C78H98N12O18/c91-73(57-1-7-63(79-49-57)13-19-85-25-37-97-38-26-85)103-55-69(105-75(93)59-3-9-65(81-51-59)15-21-87-29-41-99-42-30-87)71(107-77(95)61-5-11-67(83-53-61)17-23-89-33-45-101-46-34-89)72(108-78(96)62-6-12-68(84-54-62)18-24-90-35-47-102-48-36-90)70(106-76(94)60-4-10-66(82-52-60)16-22-88-31-43-100-44-32-88)56-104-74(92)58-2-8-64(80-50-58)14-20-86-27-39-98-40-28-86/h1-12,49-54,69-72H,13-48,55-56H2/t69-,70+,71-,72+
InChIKeyTUWKHMNXVAYPLP-UNIDEBNKSA-N
XLogP3.22
TPSA309.96 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001491.71
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
The IUPAC name of [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate (CID 118697869) is [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
The canonical SMILES for [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate is O=C(OC[C@H](OC(=O)c1ccc(CCN2CCOCC2)nc1)[C@H](OC(=O)c1ccc(CCN2CCOCC2)nc1)[C@H](OC(=O)c1ccc(CCN2CCOCC2)nc1)[C@@H](COC(=O)c1ccc(CCN2CCOCC2)nc1)OC(=O)c1ccc(CCN2CCOCC2)nc1)c1ccc(CCN2CCOCC2)nc1.
What is the InChIKey of [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
The InChIKey is TUWKHMNXVAYPLP-UNIDEBNKSA-N. The full InChI is InChI=1S/C78H98N12O18/c91-73(57-1-7-63(79-49-57)13-19-85-25-37-97-38-26-85)103-55-69(105-75(93)59-3-9-65(81-51-59)15-21-87-29-41-99-42-30-87)71(107-77(95)61-5-11-67(83-53-61)17-23-89-33-45-101-46-34-89)72(108-78(96)62-6-12-68(84-54-62)18-24-90-35-47-102-48-36-90)70(106-76(94)60-4-10-66(82-52-60)16-22-88-31-43-100-44-32-88)56-104-74(92)58-2-8-64(80-50-58)14-20-86-27-39-98-40-28-86/h1-12,49-54,69-72H,13-48,55-56H2/t69-,70+,71-,72+.
What are the key properties of [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
[(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate has a molecular weight of 1491.71 g/mol, XLogP of 3.22, 35 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]hexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 118697869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).