[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate

C47H80NO10P — CID 156988104

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate (PubChem CID 156988104) has the molecular formula C47H80NO10P and a molecular weight of 850.13 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
• PubChem CID: 156988104
• Molecular Formula: C47H80NO10P
• Molecular Weight: 850.13 g/mol
• Exact Mass: 849.55
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H80NO10P/c1-5-7-9-10-18-25-31-44-45(58-44)32-26-20-15-13-17-22-28-34-47(50)56-41(38-55-59(51,52)54-36-35-48)37-53-46(49)33-27-21-16-12-11-14-19-24-30-43-40(4)39(3)42(57-43)29-23-8-6-2/h13,17-18,20,25-26,41,44-45H,5-12,14-16,19,21-24,27-38,48H2,1-4H3,(H,51,52)/b17-13-,25-18-,26-20-/t41-,44?,45?/m1/s1
• InChIKey: NIBWGXMPVMSUDV-DRGFJVCISA-N
• XLogP: 11.59
• TPSA: 160.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.13
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate (CID 156988104) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate?

The InChIKey is NIBWGXMPVMSUDV-DRGFJVCISA-N. The full InChI is InChI=1S/C47H80NO10P/c1-5-7-9-10-18-25-31-44-45(58-44)32-26-20-15-13-17-22-28-34-47(50)56-41(38-55-59(51,52)54-36-35-48)37-53-46(49)33-27-21-16-12-11-14-19-24-30-43-40(4)39(3)42(57-43)29-23-8-6-2/h13,17-18,20,25-26,41,44-45H,5-12,14-16,19,21-24,27-38,48H2,1-4H3,(H,51,52)/b17-13-,25-18-,26-20-/t41-,44?,45?/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate has a molecular weight of 850.13 g/mol, XLogP of 11.59, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate is sourced from PubChem (CID 156988104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).