[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

C49H89O13P — CID 134778906

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134778906) has the molecular formula C49H89O13P and a molecular weight of 917.21 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134778906
• Molecular Formula: C49H89O13P
• Molecular Weight: 917.21 g/mol
• Exact Mass: 916.60
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,41,44-49,52-56H,3-10,12,15,18,20-40H2,1-2H3,(H,57,58)/b13-11+,16-14+,19-17+/t41-,44?,45-,46?,47?,48?,49?/m0/s1
• InChIKey: XLMNIVIJFLIGKK-FZBBUAKHSA-N
• XLogP: 10.17
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	917.21
LogP ≤ 5	10.17
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)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (CID 134778906) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCC/C=C/CCCCCC.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is XLMNIVIJFLIGKK-FZBBUAKHSA-N. The full InChI is InChI=1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,41,44-49,52-56H,3-10,12,15,18,20-40H2,1-2H3,(H,57,58)/b13-11+,16-14+,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)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 917.21 g/mol, XLogP of 10.17, 41 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)-octadec-11-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134778906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).