[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

C41H72NO10P — CID 156965120

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 156965120) has the molecular formula C41H72NO10P and a molecular weight of 770.00 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• PubChem CID: 156965120
• Molecular Formula: C41H72NO10P
• Molecular Weight: 770.00 g/mol
• Exact Mass: 769.49
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C41H72NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-40(45)49-35-37(36-51-53(47,48)50-34-33-42)52-41(46)32-28-24-20-22-26-30-39(44)38(43)29-25-21-10-8-6-4-2/h5,7,11-12,14-15,17-18,21,25,37-39,43-44H,3-4,6,8-10,13,16,19-20,22-24,26-36,42H2,1-2H3,(H,47,48)/b7-5-,12-11-,15-14-,18-17-,25-21-/t37-,38+,39+/m1/s1
• InChIKey: VSARSHSJRLIGOZ-UFRWBLBHSA-N
• XLogP: 8.88
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.00
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (CID 156965120) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The InChIKey is VSARSHSJRLIGOZ-UFRWBLBHSA-N. The full InChI is InChI=1S/C41H72NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-40(45)49-35-37(36-51-53(47,48)50-34-33-42)52-41(46)32-28-24-20-22-26-30-39(44)38(43)29-25-21-10-8-6-4-2/h5,7,11-12,14-15,17-18,21,25,37-39,43-44H,3-4,6,8-10,13,16,19-20,22-24,26-36,42H2,1-2H3,(H,47,48)/b7-5-,12-11-,15-14-,18-17-,25-21-/t37-,38+,39+/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 770.00 g/mol, XLogP of 8.88, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 156965120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).