[1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate

C47H79O14P — CID 138231882

About [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate

[1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate (PubChem CID 138231882) has the molecular formula C47H79O14P and a molecular weight of 899.11 g/mol. Its IUPAC name is [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138231882
• Molecular Formula: C47H79O14P
• Molecular Weight: 899.11 g/mol
• Exact Mass: 898.52
• IUPAC Name: [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC1OC1CC
• InChI: InChI=1S/C47H79O14P/c1-3-5-6-7-8-9-10-14-18-21-24-27-30-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-39-38(4-2)60-39/h11-12,16-17,19-20,25-26,28-29,37-39,42-47,50-54H,3-10,13-15,18,21-24,27,30-36H2,1-2H3,(H,55,56)/b12-11+,19-16+,20-17+,28-25+,29-26+
• InChIKey: OWOKUOPUTKQCKW-PLHFMEFOSA-N
• XLogP: 7.93
• TPSA: 222.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.11
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate (CID 138231882) is [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC1OC1CC.

What is the InChIKey of [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate?

The InChIKey is OWOKUOPUTKQCKW-PLHFMEFOSA-N. The full InChI is InChI=1S/C47H79O14P/c1-3-5-6-7-8-9-10-14-18-21-24-27-30-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-39-38(4-2)60-39/h11-12,16-17,19-20,25-26,28-29,37-39,42-47,50-54H,3-10,13-15,18,21-24,27,30-36H2,1-2H3,(H,55,56)/b12-11+,19-16+,20-17+,28-25+,29-26+.

What are the key properties of [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate?

[1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate has a molecular weight of 899.11 g/mol, XLogP of 7.93, 36 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138231882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).