5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate

C29H46N4O14 — CID 162805424

About 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate

5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate (PubChem CID 162805424) has the molecular formula C29H46N4O14 and a molecular weight of 674.70 g/mol. Its IUPAC name is 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate
• PubChem CID: 162805424
• Molecular Formula: C29H46N4O14
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.30
• IUPAC Name: 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate
• SMILES: C=C[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C=CC1C[NH+](CCO)CC(C(=O)[O-])C1N/C(N)=N/CCCO
• InChI: InChI=1S/C29H46N4O14/c1-3-16-17(6-5-15-11-33(8-10-35)12-18(24(39)40)21(15)32-28(30)31-7-4-9-34)19(25(41)44-2)14-45-26(16)47-27-23(38)29(42,43)22(37)20(13-36)46-27/h3,5-6,14-18,20-23,26-27,34-38,42-43H,1,4,7-13H2,2H3,(H,39,40)(H3,30,31,32)/t15?,16-,17+,18?,20-,21?,22-,23+,26+,27-/m1/s1
• InChIKey: NQEXLJGXMQXPDX-CVNGNTHWSA-N
• XLogP: -6.96
• TPSA: 290.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	-6.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate?

The IUPAC name of 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate (CID 162805424) is 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate?

The canonical SMILES for 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate is C=C[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C=CC1C[NH+](CCO)CC(C(=O)[O-])C1N/C(N)=N/CCCO.

What is the InChIKey of 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate?

The InChIKey is NQEXLJGXMQXPDX-CVNGNTHWSA-N. The full InChI is InChI=1S/C29H46N4O14/c1-3-16-17(6-5-15-11-33(8-10-35)12-18(24(39)40)21(15)32-28(30)31-7-4-9-34)19(25(41)44-2)14-45-26(16)47-27-23(38)29(42,43)22(37)20(13-36)46-27/h3,5-6,14-18,20-23,26-27,34-38,42-43H,1,4,7-13H2,2H3,(H,39,40)(H3,30,31,32)/t15?,16-,17+,18?,20-,21?,22-,23+,26+,27-/m1/s1.

What are the key properties of 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate?

5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate has a molecular weight of 674.70 g/mol, XLogP of -6.96, 14 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 162805424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).