[(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate

C43H77O16P — CID 156979424

About [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate

[(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate (PubChem CID 156979424) has the molecular formula C43H77O16P and a molecular weight of 881.05 g/mol. Its IUPAC name is [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate
• PubChem CID: 156979424
• Molecular Formula: C43H77O16P
• Molecular Weight: 881.05 g/mol
• Exact Mass: 880.49
• IUPAC Name: [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](C/C=C\CC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](/C=C\[C@H](O)CCCCC)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C43H77O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23-36(47)56-28-31-29-57-60(54,55)59-43-41(52)39(50)33(26-25-30(44)21-17-6-4-2)35(46)27-34(45)32(38(49)40(51)42(43)53)22-19-20-24-37(48)58-31/h19-20,25-26,30-35,38-46,49-53H,3-18,21-24,27-29H2,1-2H3,(H,54,55)/b20-19-,26-25-/t30-,31-,32-,33+,34+,35-,38-,39-,40+,41-,42-,43-/m1/s1
• InChIKey: UJSLEFSAUKPNGS-LWKMSMKKSA-N
• XLogP: 4.43
• TPSA: 270.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.05
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate?

The IUPAC name of [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate (CID 156979424) is [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate.

What is the SMILES notation for [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate?

The canonical SMILES for [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](C/C=C\CC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](/C=C\[C@H](O)CCCCC)[C@@H](O)[C@H]2O.

What is the InChIKey of [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate?

The InChIKey is UJSLEFSAUKPNGS-LWKMSMKKSA-N. The full InChI is InChI=1S/C43H77O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23-36(47)56-28-31-29-57-60(54,55)59-43-41(52)39(50)33(26-25-30(44)21-17-6-4-2)35(46)27-34(45)32(38(49)40(51)42(43)53)22-19-20-24-37(48)58-31/h19-20,25-26,30-35,38-46,49-53H,3-18,21-24,27-29H2,1-2H3,(H,54,55)/b20-19-,26-25-/t30-,31-,32-,33+,34+,35-,38-,39-,40+,41-,42-,43-/m1/s1.

What are the key properties of [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate?

[(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate has a molecular weight of 881.05 g/mol, XLogP of 4.43, 22 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,19,20,21,22-octahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl hexadecanoate is sourced from PubChem (CID 156979424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).