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

C51H85O16P — CID 156981447

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

[(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 156981447) has the molecular formula C51H85O16P and a molecular weight of 985.20 g/mol. Its IUPAC name is [(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 156981447
• Molecular Formula: C51H85O16P
• Molecular Weight: 985.20 g/mol
• Exact Mass: 984.56
• IUPAC Name: [(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-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](CCCCCCC(=O)O1)[C@@H](O)CC(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C51H85O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(55)64-36-39-37-65-68(62,63)67-51-49(60)47(58)41(34-33-38(52)29-25-6-4-2)43(54)35-42(53)40(46(57)48(59)50(51)61)30-26-23-24-28-32-45(56)66-39/h9-10,12-13,15-16,18-19,33-34,38-42,46-53,57-61H,3-8,11,14,17,20-32,35-37H2,1-2H3,(H,62,63)/b10-9-,13-12-,16-15-,19-18-,34-33+/t38-,39+,40-,41-,42-,46+,47+,48-,49+,50+,51+/m0/s1
• InChIKey: NUNBYKPWXCJMOT-HIYXMLILSA-N
• XLogP: 7.09
• TPSA: 267.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.20
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	8
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,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 156981447) is [(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

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

The canonical SMILES for [(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-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](CCCCCCC(=O)O1)[C@@H](O)CC(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2O.

What is the InChIKey of [(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is NUNBYKPWXCJMOT-HIYXMLILSA-N. The full InChI is InChI=1S/C51H85O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(55)64-36-39-37-65-68(62,63)67-51-49(60)47(58)41(34-33-38(52)29-25-6-4-2)43(54)35-42(53)40(46(57)48(59)50(51)61)30-26-23-24-28-32-45(56)66-39/h9-10,12-13,15-16,18-19,33-34,38-42,46-53,57-61H,3-8,11,14,17,20-32,35-37H2,1-2H3,(H,62,63)/b10-9-,13-12-,16-15-,19-18-,34-33+/t38-,39+,40-,41-,42-,46+,47+,48-,49+,50+,51+/m0/s1.

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

[(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 985.20 g/mol, XLogP of 7.09, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosan-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 156981447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).