methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate

C23H32N4O5 — CID 16758514

About methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate

methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate (PubChem CID 16758514) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate.

Molecular Properties

• Compound Name: methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate
• PubChem CID: 16758514
• Molecular Formula: C23H32N4O5
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.24
• IUPAC Name: methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate
• SMILES: COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)OC
• InChI: InChI=1S/C23H32N4O5/c1-17(9-8-12-23(29)31-4)22(30-3)14-24-32-18(2)21-15-27(26-25-21)20(16-28)13-19-10-6-5-7-11-19/h5-11,14-15,17-18,20,22,28H,12-13,16H2,1-4H3/b9-8-,24-14-/t17-,18+,20+,22-/m1/s1
• InChIKey: KPYSXVDPYCPICV-PMXMSFGQSA-N
• XLogP: 2.89
• TPSA: 108.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate?

The IUPAC name of methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate (CID 16758514) is methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate.

What is the SMILES notation for methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate?

The canonical SMILES for methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate is COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)OC.

What is the InChIKey of methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate?

The InChIKey is KPYSXVDPYCPICV-PMXMSFGQSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-17(9-8-12-23(29)31-4)22(30-3)14-24-32-18(2)21-15-27(26-25-21)20(16-28)13-19-10-6-5-7-11-19/h5-11,14-15,17-18,20,22,28H,12-13,16H2,1-4H3/b9-8-,24-14-/t17-,18+,20+,22-/m1/s1.

What are the key properties of methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate?

methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate has a molecular weight of 444.53 g/mol, XLogP of 2.89, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate is sourced from PubChem (CID 16758514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).