[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C43H74NO11P — CID 156964888

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 156964888) has the molecular formula C43H74NO11P and a molecular weight of 812.03 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 156964888
• Molecular Formula: C43H74NO11P
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.50
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C43H74NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(48)52-34-37(35-54-56(50,51)53-32-31-44)55-43(49)28-24-20-19-22-26-38-39(41(47)33-40(38)46)30-29-36(45)25-21-6-4-2/h9-10,12-13,15-16,19,22,29-30,36-41,45-47H,3-8,11,14,17-18,20-21,23-28,31-35,44H2,1-2H3,(H,50,51)/b10-9-,13-12-,16-15-,22-19+,30-29+/t36-,37+,38+,39+,40-,41+/m0/s1
• InChIKey: NBJMJHZESRUTFY-DYYYMWNWSA-N
• XLogP: 8.10
• TPSA: 195.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 156964888) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is NBJMJHZESRUTFY-DYYYMWNWSA-N. The full InChI is InChI=1S/C43H74NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(48)52-34-37(35-54-56(50,51)53-32-31-44)55-43(49)28-24-20-19-22-26-38-39(41(47)33-40(38)46)30-29-36(45)25-21-6-4-2/h9-10,12-13,15-16,19,22,29-30,36-41,45-47H,3-8,11,14,17-18,20-21,23-28,31-35,44H2,1-2H3,(H,50,51)/b10-9-,13-12-,16-15-,22-19+,30-29+/t36-,37+,38+,39+,40-,41+/m0/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 812.03 g/mol, XLogP of 8.10, 34 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 156964888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).