[(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate

C49H93O13P — CID 87063033

About [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate

[(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate (PubChem CID 87063033) has the molecular formula C49H93O13P and a molecular weight of 921.24 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate
• PubChem CID: 87063033
• Molecular Formula: C49H93O13P
• Molecular Weight: 921.24 g/mol
• Exact Mass: 920.64
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate
• SMILES: CCCCCCCC=CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)CCCCCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C49H93O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(53)59-40-43(41-60-63(57,58)61-42-45(52)49(56)48(55)44(51)39-50)62-47(54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,43-45,48-52,55-56H,3-14,19-42H2,1-2H3,(H,57,58)/b17-15?,18-16-/t43-,44-,45-,48-,49-/m1/s1
• InChIKey: QASMWXLCVYEWET-WMKQFIPDSA-N
• XLogP: 10.65
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	921.24
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate (CID 87063033) is [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate is CCCCCCCC=CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)CCCCCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate?

The InChIKey is QASMWXLCVYEWET-WMKQFIPDSA-N. The full InChI is InChI=1S/C49H93O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(53)59-40-43(41-60-63(57,58)61-42-45(52)49(56)48(55)44(51)39-50)62-47(54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,43-45,48-52,55-56H,3-14,19-42H2,1-2H3,(H,57,58)/b17-15?,18-16-/t43-,44-,45-,48-,49-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate?

[(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate has a molecular weight of 921.24 g/mol, XLogP of 10.65, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate is sourced from PubChem (CID 87063033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).