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

C49H87O16P — CID 156980339

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

[(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate (PubChem CID 156980339) has the molecular formula C49H87O16P and a molecular weight of 963.19 g/mol. Its IUPAC name is [(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate.

Molecular Properties

• Compound Name: [(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate
• PubChem CID: 156980339
• Molecular Formula: C49H87O16P
• Molecular Weight: 963.19 g/mol
• Exact Mass: 962.57
• IUPAC Name: [(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=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]2O
• InChI: InChI=1S/C49H87O16P/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/h21,24,31-32,36-39,41,44-50,52,55-59H,3-20,22-23,25-30,33-35H2,1-2H3,(H,60,61)/b24-21-,32-31+/t36-,37+,38-,39-,41+,44+,45+,46-,47+,48+,49+/m0/s1
• InChIKey: FVWKOMJJVLWCIM-SMUCQHDHSA-N
• XLogP: 6.98
• TPSA: 267.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.19
LogP ≤ 5	6.98
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,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate?

The IUPAC name of [(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate (CID 156980339) is [(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate.

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

The canonical SMILES for [(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=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]2O.

What is the InChIKey of [(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate?

The InChIKey is FVWKOMJJVLWCIM-SMUCQHDHSA-N. The full InChI is InChI=1S/C49H87O16P/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/h21,24,31-32,36-39,41,44-50,52,55-59H,3-20,22-23,25-30,33-35H2,1-2H3,(H,60,61)/b24-21-,32-31+/t36-,37+,38-,39-,41+,44+,45+,46-,47+,48+,49+/m0/s1.

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

[(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate has a molecular weight of 963.19 g/mol, XLogP of 6.98, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate is sourced from PubChem (CID 156980339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).