[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate

C45H71O10P — CID 134764734

About [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate

[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate (PubChem CID 134764734) has the molecular formula C45H71O10P and a molecular weight of 803.03 g/mol. Its IUPAC name is [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate.

Molecular Properties

• Compound Name: [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate
• PubChem CID: 134764734
• Molecular Formula: C45H71O10P
• Molecular Weight: 803.03 g/mol
• Exact Mass: 802.48
• IUPAC Name: [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](O)CO
• InChI: InChI=1S/C45H71O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-25,27,42-43,46-47H,3-4,9,15,19,22,26,28-41H2,1-2H3,(H,50,51)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+,27-24+/t42-,43?/m1/s1
• InChIKey: RPZZEXJSRMIDIE-VDLZCQEVSA-N
• XLogP: 10.61
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.03
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	3
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

The IUPAC name of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate (CID 134764734) is [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate.

What is the SMILES notation for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

The canonical SMILES for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OC[C@H](O)CO.

What is the InChIKey of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

The InChIKey is RPZZEXJSRMIDIE-VDLZCQEVSA-N. The full InChI is InChI=1S/C45H71O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-25,27,42-43,46-47H,3-4,9,15,19,22,26,28-41H2,1-2H3,(H,50,51)/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,25-23+,27-24+/t42-,43?/m1/s1.

What are the key properties of [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate?

[3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate has a molecular weight of 803.03 g/mol, XLogP of 10.61, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoate is sourced from PubChem (CID 134764734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).