[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H81N2O9P — CID 156998691

About [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998691) has the molecular formula C44H81N2O9P and a molecular weight of 813.11 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998691
• Molecular Formula: C44H81N2O9P
• Molecular Weight: 813.11 g/mol
• Exact Mass: 812.57
• IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C44H81N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-41(48)40(36-55-56(52,53)54-34-33-46(3,4)5)45-44(51)30-26-22-21-24-28-38-39(43(50)35-42(38)49)32-31-37(47)27-23-9-7-2/h21,24-25,29,31-32,37-42,47-49H,6-20,22-23,26-28,30,33-36H2,1-5H3,(H-,45,51,52,53)/b24-21-,29-25+,32-31+/t37-,38+,39+,40-,41+,42-/m0/s1
• InChIKey: JVBUPRKTXIUBOU-GIUJYXDDSA-N
• XLogP: 7.87
• TPSA: 165.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.11
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998691) is [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JVBUPRKTXIUBOU-GIUJYXDDSA-N. The full InChI is InChI=1S/C44H81N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-41(48)40(36-55-56(52,53)54-34-33-46(3,4)5)45-44(51)30-26-22-21-24-28-38-39(43(50)35-42(38)49)32-31-37(47)27-23-9-7-2/h21,24-25,29,31-32,37-42,47-49H,6-20,22-23,26-28,30,33-36H2,1-5H3,(H-,45,51,52,53)/b24-21-,29-25+,32-31+/t37-,38+,39+,40-,41+,42-/m0/s1.

What are the key properties of [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 813.11 g/mol, XLogP of 7.87, 35 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).