[(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C54H85N3O18P2 — CID 157000730

About [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 157000730) has the molecular formula C54H85N3O18P2 and a molecular weight of 1126.22 g/mol. Its IUPAC name is [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 157000730
• Molecular Formula: C54H85N3O18P2
• Molecular Weight: 1126.22 g/mol
• Exact Mass: 1125.53
• IUPAC Name: [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CCCCCCC(=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/C54H85N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-49(61)70-38-42-39-71-76(66,67)75-77(68,69)72-40-47-52(64)51(63)43(34-33-41(58)29-25-6-4-2)45(59)37-46(60)44(30-26-23-24-28-32-50(62)73-42)53(74-47)57-36-35-48(55)56-54(57)65/h5,7,9-10,12-13,15-16,18-19,33-36,41-45,47,51-53,58-59,63-64H,3-4,6,8,11,14,17,20-32,37-40H2,1-2H3,(H,66,67)(H,68,69)(H2,55,56,65)/b7-5-,10-9-,13-12-,16-15-,19-18-,34-33+/t41-,42+,43-,44-,45+,47+,51-,52+,53+/m0/s1
• InChIKey: JANRGXWZHRALTE-UVICYIBESA-N
• XLogP: 8.26
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1126.22
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 157000730) is [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CCCCCCC(=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,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is JANRGXWZHRALTE-UVICYIBESA-N. The full InChI is InChI=1S/C54H85N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-49(61)70-38-42-39-71-76(66,67)75-77(68,69)72-40-47-52(64)51(63)43(34-33-41(58)29-25-6-4-2)45(59)37-46(60)44(30-26-23-24-28-32-50(62)73-42)53(74-47)57-36-35-48(55)56-54(57)65/h5,7,9-10,12-13,15-16,18-19,33-36,41-45,47,51-53,58-59,63-64H,3-4,6,8,11,14,17,20-32,37-40H2,1-2H3,(H,66,67)(H,68,69)(H2,55,56,65)/b7-5-,10-9-,13-12-,16-15-,19-18-,34-33+/t41-,42+,43-,44-,45+,47+,51-,52+,53+/m0/s1.

What are the key properties of [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 1126.22 g/mol, XLogP of 8.26, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 157000730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).