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

C42H33ClN6O12 — CID 3058385

IUPAC[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride
SMILESCl.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
InChIInChI=1S/C42H32N6O12.ClH/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;1H/t33-,34+,35-,36-;/m1./s1
InChIKeyZIDXUICBBDCEFO-MYELBNEXSA-N
MW849.21 g/mol
LogP4.39
Rot. Bonds17

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

[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride (PubChem CID 3058385) has the molecular formula C42H33ClN6O12 and a molecular weight of 849.21 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride
PubChem CID3058385
Molecular FormulaC42H33ClN6O12
Molecular Weight849.21 g/mol
Exact Mass848.18
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride
SMILESCl.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
InChIInChI=1S/C42H32N6O12.ClH/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;1H/t33-,34+,35-,36-;/m1./s1
InChIKeyZIDXUICBBDCEFO-MYELBNEXSA-N
XLogP4.39
TPSA235.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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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;hydrochloride?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride (CID 3058385) is [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride is Cl.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;hydrochloride?
The InChIKey is ZIDXUICBBDCEFO-MYELBNEXSA-N. The full InChI is InChI=1S/C42H32N6O12.ClH/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;1H/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;hydrochloride?
[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;hydrochloride has a molecular weight of 849.21 g/mol, XLogP of 4.39, 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;hydrochloride is sourced from PubChem (CID 3058385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).