5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate

C32H51N2O12+ — CID 162979924

About 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate

5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate (PubChem CID 162979924) has the molecular formula C32H51N2O12+ and a molecular weight of 655.76 g/mol. Its IUPAC name is 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate
• PubChem CID: 162979924
• Molecular Formula: C32H51N2O12+
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.34
• IUPAC Name: 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate
• SMILES: C[NH2+]CO[C@@H]1[C@H](O[C@H]2OC=C(C(=O)OC)[C@@H](C=CC3CC(C(=O)[O-])C[NH+](CCO)C3)[C@H]2C=C2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H50N2O12/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/h8-9,13,17,20-23,25-28,31-33,35-38H,3-7,10-12,14-16,18H2,1-2H3,(H,39,40)/p+1/t20?,21?,22-,23+,25+,26+,27-,28-,31+,32-/m0/s1
• InChIKey: MLWWYHFTZHZVDK-OPLZPUDBSA-O
• XLogP: -3.67
• TPSA: 205.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

The IUPAC name of 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate (CID 162979924) is 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate.

What is the SMILES notation for 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

The canonical SMILES for 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate is C[NH2+]CO[C@@H]1[C@H](O[C@H]2OC=C(C(=O)OC)[C@@H](C=CC3CC(C(=O)[O-])C[NH+](CCO)C3)[C@H]2C=C2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

The InChIKey is MLWWYHFTZHZVDK-OPLZPUDBSA-O. The full InChI is InChI=1S/C32H50N2O12/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/h8-9,13,17,20-23,25-28,31-33,35-38H,3-7,10-12,14-16,18H2,1-2H3,(H,39,40)/p+1/t20?,21?,22-,23+,25+,26+,27-,28-,31+,32-/m0/s1.

What are the key properties of 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate has a molecular weight of 655.76 g/mol, XLogP of -3.67, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 162979924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).