[(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C52H83N3O19P2 — CID 157000355

About [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 157000355) has the molecular formula C52H83N3O19P2 and a molecular weight of 1116.19 g/mol. Its IUPAC name is [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 157000355
• Molecular Formula: C52H83N3O19P2
• Molecular Weight: 1116.19 g/mol
• Exact Mass: 1115.51
• IUPAC Name: [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (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)O[C@@H]1COC(=O)CCCCC(=O)C[C@@H]2[C@H](n3ccc(N)nc3=O)O[C@H](COP(=O)(O)OP(=O)(O)OC1)[C@@H](O)[C@@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C52H83N3O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-48(61)72-40-35-69-47(60)27-24-23-26-39(57)33-42-44(59)34-43(58)41(30-29-38(56)25-21-6-4-2)49(62)50(63)45(37-71-76(67,68)74-75(65,66)70-36-40)73-51(42)55-32-31-46(53)54-52(55)64/h5,7,9-10,12-13,15-16,29-32,38,40-45,49-51,56,58-59,62-63H,3-4,6,8,11,14,17-28,33-37H2,1-2H3,(H,65,66)(H,67,68)(H2,53,54,64)/b7-5-,10-9-,13-12-,16-15-,30-29+/t38-,40+,41-,42-,43+,44-,45+,49-,50+,51+/m0/s1
• InChIKey: RMOHTPQXXQDUSK-NGADFQQWSA-N
• XLogP: 6.67
• TPSA: 343.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.19
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 157000355) is [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (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)O[C@@H]1COC(=O)CCCCC(=O)C[C@@H]2[C@H](n3ccc(N)nc3=O)O[C@H](COP(=O)(O)OP(=O)(O)OC1)[C@@H](O)[C@@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]2O.

What is the InChIKey of [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is RMOHTPQXXQDUSK-NGADFQQWSA-N. The full InChI is InChI=1S/C52H83N3O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-48(61)72-40-35-69-47(60)27-24-23-26-39(57)33-42-44(59)34-43(58)41(30-29-38(56)25-21-6-4-2)49(62)50(63)45(37-71-76(67,68)74-75(65,66)70-36-40)73-51(42)55-32-31-46(53)54-52(55)64/h5,7,9-10,12-13,15-16,29-32,38,40-45,49-51,56,58-59,62-63H,3-4,6,8,11,14,17-28,33-37H2,1-2H3,(H,65,66)(H,67,68)(H2,53,54,64)/b7-5-,10-9-,13-12-,16-15-,30-29+/t38-,40+,41-,42-,43+,44-,45+,49-,50+,51+/m0/s1.

What are the key properties of [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 1116.19 g/mol, XLogP of 6.67, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 157000355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).