(E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid

C21H40N2O6 — CID 10454600

About (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid

(E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid (PubChem CID 10454600) has the molecular formula C21H40N2O6 and a molecular weight of 416.56 g/mol. Its IUPAC name is (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid
• PubChem CID: 10454600
• Molecular Formula: C21H40N2O6
• Molecular Weight: 416.56 g/mol
• Exact Mass: 416.29
• IUPAC Name: (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid
• SMILES: CCCCCC/C(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)=N\O
• InChI: InChI=1S/C21H40N2O6/c1-2-3-4-10-13-17(23-29)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-24)20(27)28/h9,12,18-19,24-26,29H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+,23-17+/t18-,19+,21+/m1/s1
• InChIKey: OJAZFCXNWCPSOW-DYVAMQBHSA-N
• XLogP: 2.57
• TPSA: 156.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid?

The IUPAC name of (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid (CID 10454600) is (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid.

What is the SMILES notation for (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid?

The canonical SMILES for (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid is CCCCCC/C(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)=N\O.

What is the InChIKey of (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid?

The InChIKey is OJAZFCXNWCPSOW-DYVAMQBHSA-N. The full InChI is InChI=1S/C21H40N2O6/c1-2-3-4-10-13-17(23-29)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-24)20(27)28/h9,12,18-19,24-26,29H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+,23-17+/t18-,19+,21+/m1/s1.

What are the key properties of (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid?

(E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid has a molecular weight of 416.56 g/mol, XLogP of 2.57, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid is sourced from PubChem (CID 10454600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).