[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C41H70NO10P — CID 156988404

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 156988404) has the molecular formula C41H70NO10P and a molecular weight of 767.98 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• PubChem CID: 156988404
• Molecular Formula: C41H70NO10P
• Molecular Weight: 767.98 g/mol
• Exact Mass: 767.47
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H70NO10P/c1-5-7-19-25-36(43)26-20-15-11-9-8-10-12-18-23-29-41(45)51-37(33-50-53(46,47)49-31-30-42)32-48-40(44)28-22-17-14-13-16-21-27-39-35(4)34(3)38(52-39)24-6-2/h7,11,15,19-20,26,36-37,43H,5-6,8-10,12-14,16-18,21-25,27-33,42H2,1-4H3,(H,46,47)/b15-11+,19-7+,26-20+/t36?,37-/m1/s1
• InChIKey: UNKVAPUFGMLXNO-DDQHKLDFSA-N
• XLogP: 9.23
• TPSA: 167.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.98
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 156988404) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The InChIKey is UNKVAPUFGMLXNO-DDQHKLDFSA-N. The full InChI is InChI=1S/C41H70NO10P/c1-5-7-19-25-36(43)26-20-15-11-9-8-10-12-18-23-29-41(45)51-37(33-50-53(46,47)49-31-30-42)32-48-40(44)28-22-17-14-13-16-21-27-39-35(4)34(3)38(52-39)24-6-2/h7,11,15,19-20,26,36-37,43H,5-6,8-10,12-14,16-18,21-25,27-33,42H2,1-4H3,(H,46,47)/b15-11+,19-7+,26-20+/t36?,37-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate has a molecular weight of 767.98 g/mol, XLogP of 9.23, 33 rotatable bonds, 3 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-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 156988404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).