[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

C38H74NO10P — CID 156964189

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 156964189) has the molecular formula C38H74NO10P and a molecular weight of 735.98 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• PubChem CID: 156964189
• Molecular Formula: C38H74NO10P
• Molecular Weight: 735.98 g/mol
• Exact Mass: 735.51
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• SMILES: CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C38H74NO10P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-37(42)46-32-34(33-48-50(44,45)47-31-30-39)49-38(43)29-25-21-17-19-23-27-36(41)35(40)26-22-18-10-8-6-4-2/h18,22,34-36,40-41H,3-17,19-21,23-33,39H2,1-2H3,(H,44,45)/b22-18-/t34-,35+,36+/m1/s1
• InChIKey: LDYADOOGQWABMK-JWQAAURDSA-N
• XLogP: 8.60
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.98
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (CID 156964189) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The InChIKey is LDYADOOGQWABMK-JWQAAURDSA-N. The full InChI is InChI=1S/C38H74NO10P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-37(42)46-32-34(33-48-50(44,45)47-31-30-39)49-38(43)29-25-21-17-19-23-27-36(41)35(40)26-22-18-10-8-6-4-2/h18,22,34-36,40-41H,3-17,19-21,23-33,39H2,1-2H3,(H,44,45)/b22-18-/t34-,35+,36+/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 735.98 g/mol, XLogP of 8.60, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 156964189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).