[(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C52H81N3O18P2 — CID 157000352

About [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 157000352) has the molecular formula C52H81N3O18P2 and a molecular weight of 1098.17 g/mol. Its IUPAC name is [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 157000352
• Molecular Formula: C52H81N3O18P2
• Molecular Weight: 1098.17 g/mol
• Exact Mass: 1097.50
• IUPAC Name: [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CC=CCCCC(=O)O1)[C@@H](O)CC(=O)[C@H](C=C[C@@H](O)CCCCC)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C52H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-47(59)68-36-40-37-69-74(64,65)73-75(66,67)70-38-45-50(62)49(61)41(32-31-39(56)27-23-6-4-2)43(57)35-44(58)42(28-24-21-22-26-30-48(60)71-40)51(72-45)55-34-33-46(53)54-52(55)63/h5,7,9-10,12-13,15-16,21,24,31-34,39-42,44-45,49-51,56,58,61-62H,3-4,6,8,11,14,17-20,22-23,25-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b7-5-,10-9-,13-12-,16-15-,24-21?,32-31?/t39-,40+,41-,42-,44-,45+,49-,50+,51+/m0/s1
• InChIKey: IPJKYKQCSBTFCW-GEKPJFSASA-N
• XLogP: 7.48
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1098.17
LogP ≤ 5	7.48
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,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 157000352) is [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CC=CCCCC(=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,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is IPJKYKQCSBTFCW-GEKPJFSASA-N. The full InChI is InChI=1S/C52H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-47(59)68-36-40-37-69-74(64,65)73-75(66,67)70-38-45-50(62)49(61)41(32-31-39(56)27-23-6-4-2)43(57)35-44(58)42(28-24-21-22-26-30-48(60)71-40)51(72-45)55-34-33-46(53)54-52(55)63/h5,7,9-10,12-13,15-16,21,24,31-34,39-42,44-45,49-51,56,58,61-62H,3-4,6,8,11,14,17-20,22-23,25-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b7-5-,10-9-,13-12-,16-15-,24-21?,32-31?/t39-,40+,41-,42-,44-,45+,49-,50+,51+/m0/s1.

What are the key properties of [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 1098.17 g/mol, XLogP of 7.48, 23 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 157000352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).