(2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol

C34H38N2O6 — CID 101228896

About (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 101228896) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol
• PubChem CID: 101228896
• Molecular Formula: C34H38N2O6
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.27
• IUPAC Name: (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol
• SMILES: CO[C@H]1O[C@H](COC(c2ccc(C)cc2)(c2ccc(C)cc2)c2cccc(CCc3ccccn3)n2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C34H38N2O6/c1-22-10-14-24(15-11-22)34(25-16-12-23(2)13-17-25,41-21-28-30(37)31(38)32(39)33(40-3)42-28)29-9-6-8-27(36-29)19-18-26-7-4-5-20-35-26/h4-17,20,28,30-33,37-39H,18-19,21H2,1-3H3/t28-,30-,31+,32-,33+/m1/s1
• InChIKey: VPEZKPZPRJEOJY-BLTWGMEHSA-N
• XLogP: 3.64
• TPSA: 114.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol (CID 101228896) is (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol is CO[C@H]1O[C@H](COC(c2ccc(C)cc2)(c2ccc(C)cc2)c2cccc(CCc3ccccn3)n2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol?

The InChIKey is VPEZKPZPRJEOJY-BLTWGMEHSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-22-10-14-24(15-11-22)34(25-16-12-23(2)13-17-25,41-21-28-30(37)31(38)32(39)33(40-3)42-28)29-9-6-8-27(36-29)19-18-26-7-4-5-20-35-26/h4-17,20,28,30-33,37-39H,18-19,21H2,1-3H3/t28-,30-,31+,32-,33+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol?

(2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 570.69 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 101228896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).