[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate

C47H83O14P — CID 133053304

About [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate (PubChem CID 133053304) has the molecular formula C47H83O14P and a molecular weight of 903.14 g/mol. Its IUPAC name is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate
• PubChem CID: 133053304
• Molecular Formula: C47H83O14P
• Molecular Weight: 903.14 g/mol
• Exact Mass: 902.55
• IUPAC Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate
• SMILES: CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C47H83O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-40(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)34-30-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,25,27-28,37-39,42-47,50-54H,3-11,13-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)
• InChIKey: NDOQUEZIKVXCIA-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 222.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	903.14
LogP ≤ 5	8.38
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 [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate?

The IUPAC name of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate (CID 133053304) is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate.

What is the SMILES notation for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate?

The canonical SMILES for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate is CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate?

The InChIKey is NDOQUEZIKVXCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H83O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-40(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)34-30-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,25,27-28,37-39,42-47,50-54H,3-11,13-18,20-22,24,26,29-36H2,1-2H3,(H,55,56).

What are the key properties of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate?

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate has a molecular weight of 903.14 g/mol, XLogP of 8.38, 38 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[7-(3-undeca-2,5-dienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate is sourced from PubChem (CID 133053304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).