(2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid

C25H41N3O6 — CID 89140754

About (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid

(2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (PubChem CID 89140754) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
• PubChem CID: 89140754
• Molecular Formula: C25H41N3O6
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.30
• IUPAC Name: (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@@H](O)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C25H41N3O6/c1-16(2)19(14-21(27-28-26)22(29)15-20(17(3)4)25(30)31)12-18-8-9-23(33-6)24(13-18)34-11-7-10-32-5/h8-9,13,16-17,19-22,29H,7,10-12,14-15H2,1-6H3,(H,30,31)/t19-,20-,21-,22-/m0/s1
• InChIKey: VHTOWUGCLJEXBA-CMOCDZPBSA-N
• XLogP: 5.10
• TPSA: 133.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

The IUPAC name of (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (CID 89140754) is (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.

What is the SMILES notation for (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

The canonical SMILES for (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@@H](O)C[C@H](C(=O)O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

The InChIKey is VHTOWUGCLJEXBA-CMOCDZPBSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-16(2)19(14-21(27-28-26)22(29)15-20(17(3)4)25(30)31)12-18-8-9-23(33-6)24(13-18)34-11-7-10-32-5/h8-9,13,16-17,19-22,29H,7,10-12,14-15H2,1-6H3,(H,30,31)/t19-,20-,21-,22-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

(2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid has a molecular weight of 479.62 g/mol, XLogP of 5.10, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 89140754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).