[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate

C42H32N6O12 — CID 3058386

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IUPAC[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate
SMILESO=C(OC[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1
InChIKeyIMRLNFKFNFLWQF-IYKITFJXSA-N
MW812.75 g/mol
LogP3.97
Rot. Bonds17

About [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate

[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate (PubChem CID 3058386) has the molecular formula C42H32N6O12 and a molecular weight of 812.75 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate
PubChem CID3058386
Molecular FormulaC42H32N6O12
Molecular Weight812.75 g/mol
Exact Mass812.21
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate
SMILESO=C(OC[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1
InChIKeyIMRLNFKFNFLWQF-IYKITFJXSA-N
XLogP3.97
TPSA235.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.75
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Related Compounds

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Nicotinic acid, pentamethylene ester
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Glunicate
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(2S,4S,5S,3R)-2,5-bis(3-pyridylcarbonyloxymethyl)-2-hydroxy-4-(3-pyridylcarbon yloxy)oxolan-3-yl pyridine-3-carboxylate
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6-(Pyridine-3-carbonyloxy)hexyl pyridine-3-carboxylate
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CID 16721171

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate (CID 3058386) is [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate is O=C(OC[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate?
The InChIKey is IMRLNFKFNFLWQF-IYKITFJXSA-N. The full InChI is InChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate?
[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate has a molecular weight of 812.75 g/mol, XLogP of 3.97, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate is sourced from PubChem (CID 3058386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).