[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate

C45H76NO10P — CID 156988418

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate (PubChem CID 156988418) has the molecular formula C45H76NO10P and a molecular weight of 822.07 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate
• PubChem CID: 156988418
• Molecular Formula: C45H76NO10P
• Molecular Weight: 822.07 g/mol
• Exact Mass: 821.52
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H76NO10P/c1-5-7-9-10-11-12-13-17-23-29-42-43(56-42)30-24-19-20-26-32-45(48)54-39(36-53-57(49,50)52-34-33-46)35-51-44(47)31-25-18-15-14-16-22-28-41-38(4)37(3)40(55-41)27-21-8-6-2/h11-12,17,19,23-24,39,42-43H,5-10,13-16,18,20-22,25-36,46H2,1-4H3,(H,49,50)/b12-11-,23-17-,24-19-/t39-,42?,43?/m1/s1
• InChIKey: DAVMRNIZERCZQG-PETLVEDKSA-N
• XLogP: 10.81
• TPSA: 160.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.07
LogP ≤ 5	10.81
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-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate (CID 156988418) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate?

The InChIKey is DAVMRNIZERCZQG-PETLVEDKSA-N. The full InChI is InChI=1S/C45H76NO10P/c1-5-7-9-10-11-12-13-17-23-29-42-43(56-42)30-24-19-20-26-32-45(48)54-39(36-53-57(49,50)52-34-33-46)35-51-44(47)31-25-18-15-14-16-22-28-41-38(4)37(3)40(55-41)27-21-8-6-2/h11-12,17,19,23-24,39,42-43H,5-10,13-16,18,20-22,25-36,46H2,1-4H3,(H,49,50)/b12-11-,23-17-,24-19-/t39-,42?,43?/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate has a molecular weight of 822.07 g/mol, XLogP of 10.81, 36 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-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoate is sourced from PubChem (CID 156988418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).