[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C45H76NO9P — CID 156965583

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 156965583) has the molecular formula C45H76NO9P and a molecular weight of 806.07 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 156965583
• Molecular Formula: C45H76NO9P
• Molecular Weight: 806.07 g/mol
• Exact Mass: 805.53
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H76NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-25-28-32-36-45(48)54-41(40-53-56(49,50)52-38-37-46)39-51-44(47)35-31-27-24-21-19-18-20-23-26-30-34-43-42(55-43)33-29-6-4-2/h9-10,12-13,15-16,18,20-21,24,26,30,41-43H,3-8,11,14,17,19,22-23,25,27-29,31-40,46H2,1-2H3,(H,49,50)/b10-9-,13-12-,16-15-,20-18-,24-21-,30-26-/t41-,42?,43?/m1/s1
• InChIKey: BVMOKSWOPNVVNQ-KCAUBEGTSA-N
• XLogP: 11.26
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.07
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	2
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 156965583) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is BVMOKSWOPNVVNQ-KCAUBEGTSA-N. The full InChI is InChI=1S/C45H76NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-25-28-32-36-45(48)54-41(40-53-56(49,50)52-38-37-46)39-51-44(47)35-31-27-24-21-19-18-20-23-26-30-34-43-42(55-43)33-29-6-4-2/h9-10,12-13,15-16,18,20-21,24,26,30,41-43H,3-8,11,14,17,19,22-23,25,27-29,31-40,46H2,1-2H3,(H,49,50)/b10-9-,13-12-,16-15-,20-18-,24-21-,30-26-/t41-,42?,43?/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 806.07 g/mol, XLogP of 11.26, 38 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 156965583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).