[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate

C47H79O14P — CID 133053312

About [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate (PubChem CID 133053312) has the molecular formula C47H79O14P and a molecular weight of 899.11 g/mol. Its IUPAC name is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate
• PubChem CID: 133053312
• Molecular Formula: C47H79O14P
• Molecular Weight: 899.11 g/mol
• Exact Mass: 898.52
• IUPAC Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate
• SMILES: CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C47H79O14P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-40(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)34-30-26-23-20-17-16-18-21-24-28-32-39-38(60-39)31-27-6-4-2/h6,12-13,16,18,20,23-24,27-28,37-39,42-47,50-54H,3-5,7-11,14-15,17,19,21-22,25-26,29-36H2,1-2H3,(H,55,56)
• InChIKey: SNHAGAJOXHXJQA-UHFFFAOYSA-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 [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate?

The IUPAC name of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate (CID 133053312) is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate.

What is the SMILES notation for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate?

The canonical SMILES for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate is CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)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-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate?

The InChIKey is SNHAGAJOXHXJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79O14P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-40(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)34-30-26-23-20-17-16-18-21-24-28-32-39-38(60-39)31-27-6-4-2/h6,12-13,16,18,20,23-24,27-28,37-39,42-47,50-54H,3-5,7-11,14-15,17,19,21-22,25-26,29-36H2,1-2H3,(H,55,56).

What are the key properties of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate?

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate 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 [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-[13-(3-pent-2-enyloxiran-2-yl)trideca-5,8,11-trienoyloxy]propyl] octadec-9-enoate is sourced from PubChem (CID 133053312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).