[(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C51H84O19P2 — CID 156983867

About [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 156983867) has the molecular formula C51H84O19P2 and a molecular weight of 1063.16 g/mol. Its IUPAC name is [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 156983867
• Molecular Formula: C51H84O19P2
• Molecular Weight: 1063.16 g/mol
• Exact Mass: 1062.51
• IUPAC Name: [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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\CCCC(=O)O1)C(=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/C51H84O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(55)66-36-39-37-67-72(64,65)70-51-49(60)48(59)46(57)40(30-26-23-24-28-32-45(56)68-39)42(53)35-43(54)41(34-33-38(52)29-25-6-4-2)47(58)50(51)69-71(61,62)63/h9-10,12-13,15-16,18-19,23,26,33-34,38-41,43,46-52,54,57-60H,3-8,11,14,17,20-22,24-25,27-32,35-37H2,1-2H3,(H,64,65)(H2,61,62,63)/b10-9-,13-12-,16-15-,19-18-,26-23-,34-33+/t38-,39+,40-,41-,43+,46+,47+,48-,49+,50+,51-/m0/s1
• InChIKey: QKXUUPCUDMFQHV-NISJDKFMSA-N
• XLogP: 6.98
• TPSA: 313.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1063.16
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	9
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,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 156983867) is [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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\CCCC(=O)O1)C(=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,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is QKXUUPCUDMFQHV-NISJDKFMSA-N. The full InChI is InChI=1S/C51H84O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(55)66-36-39-37-67-72(64,65)70-51-49(60)48(59)46(57)40(30-26-23-24-28-32-45(56)68-39)42(53)35-43(54)41(34-33-38(52)29-25-6-4-2)47(58)50(51)69-71(61,62)63/h9-10,12-13,15-16,18-19,23,26,33-34,38-41,43,46-52,54,57-60H,3-8,11,14,17,20-22,24-25,27-32,35-37H2,1-2H3,(H,64,65)(H2,61,62,63)/b10-9-,13-12-,16-15-,19-18-,26-23-,34-33+/t38-,39+,40-,41-,43+,46+,47+,48-,49+,50+,51-/m0/s1.

What are the key properties of [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 1063.16 g/mol, XLogP of 6.98, 26 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 156983867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).