[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate

C49H91O13P — CID 134733021

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate (PubChem CID 134733021) has the molecular formula C49H91O13P and a molecular weight of 919.23 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate
• PubChem CID: 134733021
• Molecular Formula: C49H91O13P
• Molecular Weight: 919.23 g/mol
• Exact Mass: 918.62
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C49H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,41,44-49,52-56H,3-13,15,18,20-40H2,1-2H3,(H,57,58)/b16-14+,19-17+/t41-,44?,45-,46?,47?,48?,49?/m0/s1
• InChIKey: GNHMOIAMOIAPBN-WIUHQSNTSA-N
• XLogP: 10.40
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.23
LogP ≤ 5	10.40
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 [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate (CID 134733021) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate is CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate?

The InChIKey is GNHMOIAMOIAPBN-WIUHQSNTSA-N. The full InChI is InChI=1S/C49H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,41,44-49,52-56H,3-13,15,18,20-40H2,1-2H3,(H,57,58)/b16-14+,19-17+/t41-,44?,45-,46?,47?,48?,49?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate has a molecular weight of 919.23 g/mol, XLogP of 10.40, 42 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] (E)-icos-11-enoate is sourced from PubChem (CID 134733021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).