[(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 (Z)-icos-11-enoate

C47H83O16P — CID 156980463

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 (Z)-icos-11-enoate

[(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 (Z)-icos-11-enoate (PubChem CID 156980463) has the molecular formula C47H83O16P and a molecular weight of 935.14 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 (Z)-icos-11-enoate.

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 (Z)-icos-11-enoate
• PubChem CID: 156980463
• Molecular Formula: C47H83O16P
• Molecular Weight: 935.14 g/mol
• Exact Mass: 934.54
• 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 (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=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/C47H83O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-40(51)60-32-35-33-61-64(58,59)63-47-45(56)43(54)37(30-29-34(48)25-21-6-4-2)39(50)31-38(49)36(42(53)44(55)46(47)57)26-23-24-28-41(52)62-35/h12-13,23-24,29-30,34-39,42-50,53-57H,3-11,14-22,25-28,31-33H2,1-2H3,(H,58,59)/b13-12-,24-23-,30-29-/t34-,35-,36-,37+,38+,39-,42-,43-,44+,45-,46-,47-/m1/s1
• InChIKey: KGQWFPSPFSUFBJ-AAVQWYAESA-N
• XLogP: 5.77
• TPSA: 270.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.14
LogP ≤ 5	5.77
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 (Z)-icos-11-enoate?

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 (Z)-icos-11-enoate (CID 156980463) 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 (Z)-icos-11-enoate.

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 (Z)-icos-11-enoate?

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 (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=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 (Z)-icos-11-enoate?

The InChIKey is KGQWFPSPFSUFBJ-AAVQWYAESA-N. The full InChI is InChI=1S/C47H83O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-40(51)60-32-35-33-61-64(58,59)63-47-45(56)43(54)37(30-29-34(48)25-21-6-4-2)39(50)31-38(49)36(42(53)44(55)46(47)57)26-23-24-28-41(52)62-35/h12-13,23-24,29-30,34-39,42-50,53-57H,3-11,14-22,25-28,31-33H2,1-2H3,(H,58,59)/b13-12-,24-23-,30-29-/t34-,35-,36-,37+,38+,39-,42-,43-,44+,45-,46-,47-/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 (Z)-icos-11-enoate?

[(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 (Z)-icos-11-enoate has a molecular weight of 935.14 g/mol, XLogP of 5.77, 25 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 (Z)-icos-11-enoate is sourced from PubChem (CID 156980463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).