[1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C46H82O16P2 — CID 156963613

About [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 156963613) has the molecular formula C46H82O16P2 and a molecular weight of 953.09 g/mol. Its IUPAC name is [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156963613
• Molecular Formula: C46H82O16P2
• Molecular Weight: 953.09 g/mol
• Exact Mass: 952.51
• IUPAC Name: [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O
• InChI: InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)42(50)45(44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/b13-11+,19-17+,23-21+,29-27+
• InChIKey: UBXIJOJXUFYNRG-QQSPYBPKSA-N
• XLogP: 8.90
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.09
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 156963613) is [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O.

What is the InChIKey of [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is UBXIJOJXUFYNRG-QQSPYBPKSA-N. The full InChI is InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)42(50)45(44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/b13-11+,19-17+,23-21+,29-27+.

What are the key properties of [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

[1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 953.09 g/mol, XLogP of 8.90, 39 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-heptadecanoyloxy-3-[hydroxy-(2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156963613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).