[(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C49H85O16P — CID 156980827

About [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 156980827) has the molecular formula C49H85O16P and a molecular weight of 961.18 g/mol. Its IUPAC name is [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 156980827
• Molecular Formula: C49H85O16P
• Molecular Weight: 961.18 g/mol
• Exact Mass: 960.56
• IUPAC Name: [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CCCCCCC(=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/C49H85O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)62-34-37-35-63-66(60,61)65-49-47(58)45(56)39(32-31-36(50)27-23-6-4-2)41(52)33-40(51)38(44(55)46(57)48(49)59)28-24-21-22-26-30-43(54)64-37/h9-10,12-13,15-16,31-32,36-41,44-52,55-59H,3-8,11,14,17-30,33-35H2,1-2H3,(H,60,61)/b10-9-,13-12-,16-15-,32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49+/m0/s1
• InChIKey: FORWRZCOXZJGNX-SLOXHKPASA-N
• XLogP: 6.33
• TPSA: 270.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.18
LogP ≤ 5	6.33
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,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 156980827) is [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CCCCCCC(=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,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is FORWRZCOXZJGNX-SLOXHKPASA-N. The full InChI is InChI=1S/C49H85O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)62-34-37-35-63-66(60,61)65-49-47(58)45(56)39(32-31-36(50)27-23-6-4-2)41(52)33-40(51)38(44(55)46(57)48(49)59)28-24-21-22-26-30-43(54)64-37/h9-10,12-13,15-16,31-32,36-41,44-52,55-59H,3-8,11,14,17-30,33-35H2,1-2H3,(H,60,61)/b10-9-,13-12-,16-15-,32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49+/m0/s1.

What are the key properties of [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 961.18 g/mol, XLogP of 6.33, 23 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,21,22,23,24-octahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 156980827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).