[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H80NO11P — CID 156992334

About [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156992334) has the molecular formula C46H80NO11P and a molecular weight of 854.12 g/mol. Its IUPAC name is [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156992334
• Molecular Formula: C46H80NO11P
• Molecular Weight: 854.12 g/mol
• Exact Mass: 853.55
• IUPAC Name: [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C46H80NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-45(51)55-37-40(38-57-59(53,54)56-35-34-47(3,4)5)58-46(52)31-27-26-29-41-42(44(50)36-43(41)49)33-32-39(48)28-24-9-7-2/h15-16,18-19,21-22,26-27,32-33,39-44,48-50H,6-14,17,20,23-25,28-31,34-38H2,1-5H3/b16-15-,19-18-,22-21-,27-26-,33-32+/t39-,40-,41+,42-,43+,44-/m1/s1
• InChIKey: TXLWLUMDGFZSMJ-CTHQTMRSSA-N
• XLogP: 8.21
• TPSA: 171.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.12
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156992334) is [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is TXLWLUMDGFZSMJ-CTHQTMRSSA-N. The full InChI is InChI=1S/C46H80NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-45(51)55-37-40(38-57-59(53,54)56-35-34-47(3,4)5)58-46(52)31-27-26-29-41-42(44(50)36-43(41)49)33-32-39(48)28-24-9-7-2/h15-16,18-19,21-22,26-27,32-33,39-44,48-50H,6-14,17,20,23-25,28-31,34-38H2,1-5H3/b16-15-,19-18-,22-21-,27-26-,33-32+/t39-,40-,41+,42-,43+,44-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 854.12 g/mol, XLogP of 8.21, 35 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156992334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).