[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H88NO12P — CID 156996076

About [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996076) has the molecular formula C50H88NO12P and a molecular weight of 926.22 g/mol. Its IUPAC name is [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156996076
• Molecular Formula: C50H88NO12P
• Molecular Weight: 926.22 g/mol
• Exact Mass: 925.60
• IUPAC Name: [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCc1oc(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)C/C=C\C[C@H]2[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]2O)COP(=O)([O-])OCC[N+](C)(C)C)c(C)c1C
• InChI: InChI=1S/C50H88NO12P/c1-8-10-20-26-41(52)32-33-44-43(45(53)36-46(44)54)27-24-25-30-49(55)59-37-42(38-61-64(57,58)60-35-34-51(5,6)7)62-50(56)31-23-19-17-15-13-12-14-16-18-22-29-48-40(4)39(3)47(63-48)28-21-11-9-2/h24-25,32-33,41-46,52-54H,8-23,26-31,34-38H2,1-7H3/b25-24-,33-32+/t41-,42-,43+,44-,45+,46-/m1/s1
• InChIKey: YVNBVMFVGBYPCD-YDZOVSQYSA-N
• XLogP: 9.32
• TPSA: 185.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.22
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996076) is [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCc1oc(CCCCCCCCCCCCC(=O)O[C@H](COC(=O)C/C=C\C[C@H]2[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]2O)COP(=O)([O-])OCC[N+](C)(C)C)c(C)c1C.

What is the InChIKey of [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YVNBVMFVGBYPCD-YDZOVSQYSA-N. The full InChI is InChI=1S/C50H88NO12P/c1-8-10-20-26-41(52)32-33-44-43(45(53)36-46(44)54)27-24-25-30-49(55)59-37-42(38-61-64(57,58)60-35-34-51(5,6)7)62-50(56)31-23-19-17-15-13-12-14-16-18-22-29-48-40(4)39(3)47(63-48)28-21-11-9-2/h24-25,32-33,41-46,52-54H,8-23,26-31,34-38H2,1-7H3/b25-24-,33-32+/t41-,42-,43+,44-,45+,46-/m1/s1.

What are the key properties of [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 926.22 g/mol, XLogP of 9.32, 37 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).