[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate

C49H82O15P2 — CID 165261886

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 165261886) has the molecular formula C49H82O15P2 and a molecular weight of 973.13 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 165261886
• Molecular Formula: C49H82O15P2
• Molecular Weight: 973.13 g/mol
• Exact Mass: 972.51
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate
• SMILES: CC/C=C/C=C/C=C\C=C\C=C\C=C\C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C49H82O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-49(54)60-40-46(51)42-62-66(57,58)64-44-47(52)43-63-65(55,56)61-41-45(50)39-59-48(53)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,9,11,13-17,19-22,24,26,28,45-47,50-52H,3-4,6,8,10,12,18,23,25,27,29-44H2,1-2H3,(H,55,56)(H,57,58)/b7-5+,11-9+,15-13-,16-14-,19-17+,21-20+,24-22+,28-26+
• InChIKey: NKVWZKZAEZSCAM-GPGLFMGTSA-N
• XLogP: 10.71
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 44
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.13
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 165261886) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C/C=C/C=C\C=C\C=C\C=C\C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?

The InChIKey is NKVWZKZAEZSCAM-GPGLFMGTSA-N. The full InChI is InChI=1S/C49H82O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-49(54)60-40-46(51)42-62-66(57,58)64-44-47(52)43-63-65(55,56)61-41-45(50)39-59-48(53)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,9,11,13-17,19-22,24,26,28,45-47,50-52H,3-4,6,8,10,12,18,23,25,27,29-44H2,1-2H3,(H,55,56)(H,57,58)/b7-5+,11-9+,15-13-,16-14-,19-17+,21-20+,24-22+,28-26+.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 973.13 g/mol, XLogP of 10.71, 44 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 165261886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).