[(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C45H76O19P2 — CID 156982745

About [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 156982745) has the molecular formula C45H76O19P2 and a molecular weight of 983.03 g/mol. Its IUPAC name is [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 156982745
• Molecular Formula: C45H76O19P2
• Molecular Weight: 983.03 g/mol
• Exact Mass: 982.45
• IUPAC Name: [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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]2OP(=O)(O)O
• InChI: InChI=1S/C45H76O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-38(49)60-30-33-31-61-66(58,59)64-45-43(54)42(53)40(51)34(24-21-22-26-39(50)62-33)36(47)29-37(48)35(28-27-32(46)23-19-6-4-2)41(52)44(45)63-65(55,56)57/h5,7,9-10,12-13,21-22,27-28,32-37,40-48,51-54H,3-4,6,8,11,14-20,23-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b7-5-,10-9-,13-12-,22-21-,28-27-/t32-,33-,34-,35+,36+,37-,40-,41-,42+,43-,44-,45+/m1/s1
• InChIKey: FGLKSUIHOMLNKI-KTYNGOEFSA-N
• XLogP: 4.66
• TPSA: 316.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.03
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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 [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 156982745) is [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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]2OP(=O)(O)O.

What is the InChIKey of [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is FGLKSUIHOMLNKI-KTYNGOEFSA-N. The full InChI is InChI=1S/C45H76O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-38(49)60-30-33-31-61-66(58,59)64-45-43(54)42(53)40(51)34(24-21-22-26-39(50)62-33)36(47)29-37(48)35(28-27-32(46)23-19-6-4-2)41(52)44(45)63-65(55,56)57/h5,7,9-10,12-13,21-22,27-28,32-37,40-48,51-54H,3-4,6,8,11,14-20,23-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b7-5-,10-9-,13-12-,22-21-,28-27-/t32-,33-,34-,35+,36+,37-,40-,41-,42+,43-,44-,45+/m1/s1.

What are the key properties of [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 983.03 g/mol, XLogP of 4.66, 23 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,10Z,13R,14S,16R,17S,18R,19R,20R,21S,22R)-3,14,16,18,20,21,22-heptahydroxy-17-[(Z,3R)-3-hydroxyoct-1-enyl]-3,8-dioxo-19-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[11.6.3]docos-10-en-6-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 156982745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).