[(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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C51H85O17P — CID 156981278

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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[(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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 156981278) has the molecular formula C51H85O17P and a molecular weight of 1001.20 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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 156981278
• Molecular Formula: C51H85O17P
• Molecular Weight: 1001.20 g/mol
• Exact Mass: 1000.55
• 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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC(=O)CCCCC(=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/C51H85O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-44(56)65-35-39-36-66-69(63,64)68-51-49(61)46(58)40(32-31-37(52)27-23-6-4-2)42(54)34-43(55)41(47(59)48(60)50(51)62)33-38(53)28-25-26-30-45(57)67-39/h5,7,9-10,12-13,15-16,31-32,37,39-43,46-52,54-55,58-62H,3-4,6,8,11,14,17-30,33-36H2,1-2H3,(H,63,64)/b7-5-,10-9-,13-12-,16-15-,32-31+/t37-,39+,40-,41-,42+,43-,46+,47+,48-,49+,50+,51+/m0/s1
• InChIKey: SZOHGVZWYSBNJM-BKZFKKFMSA-N
• XLogP: 6.06
• TPSA: 287.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1001.20
LogP ≤ 5	6.06
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 [(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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 156981278) 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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC(=O)CCCCC(=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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is SZOHGVZWYSBNJM-BKZFKKFMSA-N. The full InChI is InChI=1S/C51H85O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-44(56)65-35-39-36-66-69(63,64)68-51-49(61)46(58)40(32-31-37(52)27-23-6-4-2)42(54)34-43(55)41(47(59)48(60)50(51)62)33-38(53)28-25-26-30-45(57)67-39/h5,7,9-10,12-13,15-16,31-32,37,39-43,46-52,54-55,58-62H,3-4,6,8,11,14,17-30,33-36H2,1-2H3,(H,63,64)/b7-5-,10-9-,13-12-,16-15-,32-31+/t37-,39+,40-,41-,42+,43-,46+,47+,48-,49+,50+,51+/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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[(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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 1001.20 g/mol, XLogP of 6.06, 24 rotatable bonds, 9 hydrogen bond donors, and 16 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]-3,8,13-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 156981278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).