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

C49H88O19P2 — CID 156982830

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

[(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate (PubChem CID 156982830) has the molecular formula C49H88O19P2 and a molecular weight of 1043.17 g/mol. Its IUPAC name is [(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate.

Molecular Properties

• Compound Name: [(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate
• PubChem CID: 156982830
• Molecular Formula: C49H88O19P2
• Molecular Weight: 1043.17 g/mol
• Exact Mass: 1042.54
• IUPAC Name: [(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-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@@H](O)CC(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O
• InChI: InChI=1S/C49H88O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)64-34-37-35-65-70(62,63)68-49-47(58)46(57)44(55)38(28-24-21-22-26-30-43(54)66-37)40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)48(49)67-69(59,60)61/h21,24,31-32,36-40,44-51,55-58H,3-20,22-23,25-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b24-21-,32-31+/t36-,37+,38-,39-,40-,44+,45+,46-,47+,48+,49-/m0/s1
• InChIKey: QDPWVAJCWQNNOQ-NWKTVFERSA-N
• XLogP: 7.10
• TPSA: 313.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1043.17
LogP ≤ 5	7.10
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,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate?

The IUPAC name of [(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate (CID 156982830) is [(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate.

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

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

The InChIKey is QDPWVAJCWQNNOQ-NWKTVFERSA-N. The full InChI is InChI=1S/C49H88O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)64-34-37-35-65-70(62,63)68-49-47(58)46(57)44(55)38(28-24-21-22-26-30-43(54)66-37)40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)48(49)67-69(59,60)61/h21,24,31-32,36-40,44-51,55-58H,3-20,22-23,25-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b24-21-,32-31+/t36-,37+,38-,39-,40-,44+,45+,46-,47+,48+,49-/m0/s1.

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

[(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate has a molecular weight of 1043.17 g/mol, XLogP of 7.10, 28 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate is sourced from PubChem (CID 156982830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).