2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid

C25H47NO8 — CID 53395165

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid (PubChem CID 53395165) has the molecular formula C25H47NO8 and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid
• PubChem CID: 53395165
• Molecular Formula: C25H47NO8
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.33
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid
• SMILES: CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O.NC(CO)(CO)CO
• InChI: InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2
• InChIKey: UMMADZJLZAPZAW-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 184.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid (CID 53395165) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid is CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid?

The InChIKey is UMMADZJLZAPZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid has a molecular weight of 489.65 g/mol, XLogP of 1.09, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 53395165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).