[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate

C45H76NO8P — CID 142722034

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 142722034) has the molecular formula C45H76NO8P and a molecular weight of 790.08 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate
• PubChem CID: 142722034
• Molecular Formula: C45H76NO8P
• Molecular Weight: 790.08 g/mol
• Exact Mass: 789.53
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)C=CC=CC=CC=CC=CC=CCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18-25,27,29,31,33,35,37,43H,3-17,26,28,30,32,34,36,38-42,46H2,1-2H3,(H,49,50)/b20-19?,22-21?,23-18-,25-24?,29-27?,33-31?,37-35?/t43-/m1/s1
• InChIKey: QHKIIZFISTXGNM-MNMOKNLFSA-N
• XLogP: 12.05
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.08
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate (CID 142722034) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)C=CC=CC=CC=CC=CC=CCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate?

The InChIKey is QHKIIZFISTXGNM-MNMOKNLFSA-N. The full InChI is InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18-25,27,29,31,33,35,37,43H,3-17,26,28,30,32,34,36,38-42,46H2,1-2H3,(H,49,50)/b20-19?,22-21?,23-18-,25-24?,29-27?,33-31?,37-35?/t43-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 790.08 g/mol, XLogP of 12.05, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 142722034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).