[(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate

C47H82O16P2-2 — CID 171324835

About [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate

[(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate (PubChem CID 171324835) has the molecular formula C47H82O16P2-2 and a molecular weight of 965.10 g/mol. Its IUPAC name is [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate
• PubChem CID: 171324835
• Molecular Formula: C47H82O16P2-2
• Molecular Weight: 965.10 g/mol
• Exact Mass: 964.51
• IUPAC Name: [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-2/t39-,42-,43+,44-,45-,46?,47?/m1/s1
• InChIKey: ROKMWIUSHIHOGI-GGFRZRATSA-L
• XLogP: 8.02
• TPSA: 261.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.10
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate (CID 171324835) is [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate?

The InChIKey is ROKMWIUSHIHOGI-GGFRZRATSA-L. The full InChI is InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-2/t39-,42-,43+,44-,45-,46?,47?/m1/s1.

What are the key properties of [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate?

[(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate has a molecular weight of 965.10 g/mol, XLogP of 8.02, 40 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 171324835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).