2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate

C37H74NO8P — CID 88541699

About 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate

2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate (PubChem CID 88541699) has the molecular formula C37H74NO8P and a molecular weight of 691.97 g/mol. Its IUPAC name is 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate
• PubChem CID: 88541699
• Molecular Formula: C37H74NO8P
• Molecular Weight: 691.97 g/mol
• Exact Mass: 691.52
• IUPAC Name: 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)[C@@H](O)COP(=O)(O)OCCN
• InChI: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(39)37(42,36(41)33-46-47(43,44)45-32-31-38)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,41-42H,3-33,38H2,1-2H3,(H,43,44)/t36-/m0/s1
• InChIKey: MUVBYYSPRAYSLN-BHVANESWSA-N
• XLogP: 9.27
• TPSA: 156.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.97
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate (CID 88541699) is 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCC)[C@@H](O)COP(=O)(O)OCCN.

What is the InChIKey of 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate?

The InChIKey is MUVBYYSPRAYSLN-BHVANESWSA-N. The full InChI is InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(39)37(42,36(41)33-46-47(43,44)45-32-31-38)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,41-42H,3-33,38H2,1-2H3,(H,43,44)/t36-/m0/s1.

What are the key properties of 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate?

2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate has a molecular weight of 691.97 g/mol, XLogP of 9.27, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate is sourced from PubChem (CID 88541699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).