[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

C45H84NO9P — CID 156987229

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 156987229) has the molecular formula C45H84NO9P and a molecular weight of 814.14 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 156987229
• Molecular Formula: C45H84NO9P
• Molecular Weight: 814.14 g/mol
• Exact Mass: 813.59
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CC1OC1CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H84NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-32-36-45(48)54-41(40-53-56(49,50)52-38-37-46)39-51-44(47)35-31-27-24-22-21-23-26-30-34-43-42(55-43)33-29-6-4-2/h12-13,26,30,41-43H,3-11,14-25,27-29,31-40,46H2,1-2H3,(H,49,50)/b13-12-,30-26-/t41-,42?,43?/m1/s1
• InChIKey: MFISTZZZASTCRS-RSSNIRRZSA-N
• XLogP: 12.16
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.14
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 156987229) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CC1OC1CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is MFISTZZZASTCRS-RSSNIRRZSA-N. The full InChI is InChI=1S/C45H84NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-32-36-45(48)54-41(40-53-56(49,50)52-38-37-46)39-51-44(47)35-31-27-24-22-21-23-26-30-34-43-42(55-43)33-29-6-4-2/h12-13,26,30,41-43H,3-11,14-25,27-29,31-40,46H2,1-2H3,(H,49,50)/b13-12-,30-26-/t41-,42?,43?/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 814.14 g/mol, XLogP of 12.16, 42 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 156987229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).