[(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(Z,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 22-methyltetracosanoate

C57H101N3O18P2 — CID 157001354

About [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(Z,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 22-methyltetracosanoate

[(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(Z,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 22-methyltetracosanoate (PubChem CID 157001354) has the molecular formula C57H101N3O18P2 and a molecular weight of 1178.39 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-[(Z,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 22-methyltetracosanoate.

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-[(Z,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 22-methyltetracosanoate
• PubChem CID: 157001354
• Molecular Formula: C57H101N3O18P2
• Molecular Weight: 1178.39 g/mol
• Exact Mass: 1177.66
• IUPAC Name: [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(Z,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 22-methyltetracosanoate
• SMILES: CCCCC[C@H](O)/C=C\[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCC[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2
• InChI: InChI=1S/C57H101N3O18P2/c1-4-6-25-31-44(61)35-36-46-48(62)39-49(63)47-32-27-23-24-29-34-53(65)76-45(40-73-52(64)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-43(3)5-2)41-74-79(69,70)78-80(71,72)75-42-50(55(67)54(46)66)77-56(47)60-38-37-51(58)59-57(60)68/h35-38,43-48,50,54-56,61-62,66-67H,4-34,39-42H2,1-3H3,(H,69,70)(H,71,72)(H2,58,59,68)/b36-35-/t43?,44-,45+,46-,47-,48+,50+,54-,55+,56+/m0/s1
• InChIKey: KPMXOJKKALVNPJ-FOGPSXJPSA-N
• XLogP: 10.40
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1178.39
LogP ≤ 5	10.40
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-[(Z,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 22-methyltetracosanoate?

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-[(Z,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 22-methyltetracosanoate (CID 157001354) is [(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(Z,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 22-methyltetracosanoate.

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-[(Z,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 22-methyltetracosanoate?

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-[(Z,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 22-methyltetracosanoate is CCCCC[C@H](O)/C=C\[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCC[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2.

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-[(Z,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 22-methyltetracosanoate?

The InChIKey is KPMXOJKKALVNPJ-FOGPSXJPSA-N. The full InChI is InChI=1S/C57H101N3O18P2/c1-4-6-25-31-44(61)35-36-46-48(62)39-49(63)47-32-27-23-24-29-34-53(65)76-45(40-73-52(64)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-43(3)5-2)41-74-79(69,70)78-80(71,72)75-42-50(55(67)54(46)66)77-56(47)60-38-37-51(58)59-57(60)68/h35-38,43-48,50,54-56,61-62,66-67H,4-34,39-42H2,1-3H3,(H,69,70)(H,71,72)(H2,58,59,68)/b36-35-/t43?,44-,45+,46-,47-,48+,50+,54-,55+,56+/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-[(Z,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 22-methyltetracosanoate?

[(1R,9R,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(Z,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 22-methyltetracosanoate has a molecular weight of 1178.39 g/mol, XLogP of 10.40, 31 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-[(Z,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 22-methyltetracosanoate is sourced from PubChem (CID 157001354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).