(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol

C44H80N4O5 — CID 158669270

About (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol

(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol (PubChem CID 158669270) has the molecular formula C44H80N4O5 and a molecular weight of 745.15 g/mol. Its IUPAC name is (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol.

Molecular Properties

• Compound Name: (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol
• PubChem CID: 158669270
• Molecular Formula: C44H80N4O5
• Molecular Weight: 745.15 g/mol
• Exact Mass: 744.61
• IUPAC Name: (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccc(OC)cc1)[C@H](CO)N=[N+]=[N-]
• InChI: InChI=1S/C26H43N3O3.C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(25(21-30)28-29-27)32-22-23-17-19-24(31-2)20-18-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h15-20,25-26,30H,3-14,21-22H2,1-2H3;14-15,17-18,20-21H,2-13,16,19H2,1H3/b16-15+;15-14+/t25-,26+;17-,18+/m00/s1
• InChIKey: IDSZGLIMJKDJNW-QDWIQMGVSA-N
• XLogP: 11.43
• TPSA: 153.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.15
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol?

The IUPAC name of (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol (CID 158669270) is (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol.

What is the SMILES notation for (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol?

The canonical SMILES for (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccc(OC)cc1)[C@H](CO)N=[N+]=[N-].

What is the InChIKey of (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol?

The InChIKey is IDSZGLIMJKDJNW-QDWIQMGVSA-N. The full InChI is InChI=1S/C26H43N3O3.C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(25(21-30)28-29-27)32-22-23-17-19-24(31-2)20-18-23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h15-20,25-26,30H,3-14,21-22H2,1-2H3;14-15,17-18,20-21H,2-13,16,19H2,1H3/b16-15+;15-14+/t25-,26+;17-,18+/m00/s1.

What are the key properties of (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol?

(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol has a molecular weight of 745.15 g/mol, XLogP of 11.43, 35 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol is sourced from PubChem (CID 158669270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).