3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid

C32H46N2O12 — CID 163160195

About 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid

3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid (PubChem CID 163160195) has the molecular formula C32H46N2O12 and a molecular weight of 650.72 g/mol. Its IUPAC name is 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid
• PubChem CID: 163160195
• Molecular Formula: C32H46N2O12
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.31
• IUPAC Name: 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid
• SMILES: CNCO[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC)[C@@H](/C=C/C3=CC(C(=O)O)=CN(CCO)C3)[C@H]2C=C2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H46N2O12/c1-33-18-44-28-27(38)26(37)25(16-36)45-32(28)46-31-23(13-19-6-4-3-5-7-19)22(24(17-43-31)30(41)42-2)9-8-20-12-21(29(39)40)15-34(14-20)10-11-35/h8-9,12-13,15,17,22-23,25-28,31-33,35-38H,3-7,10-11,14,16,18H2,1-2H3,(H,39,40)/b9-8+/t22-,23+,25+,26+,27-,28+,31-,32-/m0/s1
• InChIKey: QRORJJZMOXEPEO-FHPVBIESSA-N
• XLogP: 0.30
• TPSA: 196.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid?

The IUPAC name of 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid (CID 163160195) is 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid?

The canonical SMILES for 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid is CNCO[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC)[C@@H](/C=C/C3=CC(C(=O)O)=CN(CCO)C3)[C@H]2C=C2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid?

The InChIKey is QRORJJZMOXEPEO-FHPVBIESSA-N. The full InChI is InChI=1S/C32H46N2O12/c1-33-18-44-28-27(38)26(37)25(16-36)45-32(28)46-31-23(13-19-6-4-3-5-7-19)22(24(17-43-31)30(41)42-2)9-8-20-12-21(29(39)40)15-34(14-20)10-11-35/h8-9,12-13,15,17,22-23,25-28,31-33,35-38H,3-7,10-11,14,16,18H2,1-2H3,(H,39,40)/b9-8+/t22-,23+,25+,26+,27-,28+,31-,32-/m0/s1.

What are the key properties of 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid?

3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid has a molecular weight of 650.72 g/mol, XLogP of 0.30, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 163160195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).