[(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate

C39H73O13P — CID 134747011

About [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate

[(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate (PubChem CID 134747011) has the molecular formula C39H73O13P and a molecular weight of 780.97 g/mol. Its IUPAC name is [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate
• PubChem CID: 134747011
• Molecular Formula: C39H73O13P
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.48
• IUPAC Name: [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C39H73O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h12-13,31,34-39,42-46H,3-11,14-30H2,1-2H3,(H,47,48)/b13-12+/t31-,34?,35-,36?,37?,38?,39?/m1/s1
• InChIKey: LKWHBKPZRQZUQR-ORMYQBHUSA-N
• XLogP: 6.72
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate?

The IUPAC name of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate (CID 134747011) is [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate.

What is the SMILES notation for [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate?

The canonical SMILES for [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate is CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate?

The InChIKey is LKWHBKPZRQZUQR-ORMYQBHUSA-N. The full InChI is InChI=1S/C39H73O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h12-13,31,34-39,42-46H,3-11,14-30H2,1-2H3,(H,47,48)/b13-12+/t31-,34?,35-,36?,37?,38?,39?/m1/s1.

What are the key properties of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate?

[(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate has a molecular weight of 780.97 g/mol, XLogP of 6.72, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-icos-13-enoate is sourced from PubChem (CID 134747011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).