[(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C50H81N3O18P2 — CID 156999795

About [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 156999795) has the molecular formula C50H81N3O18P2 and a molecular weight of 1074.15 g/mol. Its IUPAC name is [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 156999795
• Molecular Formula: C50H81N3O18P2
• Molecular Weight: 1074.15 g/mol
• Exact Mass: 1073.50
• IUPAC Name: [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1COC(=O)CCCCCC[C@H]2C(=O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@H](O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC1)O[C@H]2n1ccc(N)nc1=O
• InChI: InChI=1S/C50H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-46(58)69-38-34-66-45(57)27-23-20-19-22-26-40-42(56)33-41(55)39(30-29-37(54)25-21-6-4-2)47(59)48(60)43(36-68-73(64,65)71-72(62,63)67-35-38)70-49(40)53-32-31-44(51)52-50(53)61/h5,7,9-10,12-13,29-32,37-41,43,47-49,54-55,59-60H,3-4,6,8,11,14-28,33-36H2,1-2H3,(H,62,63)(H,64,65)(H2,51,52,61)/b7-5-,10-9-,13-12-,30-29+/t37-,38+,39-,40-,41+,43+,47-,48+,49+/m0/s1
• InChIKey: ZURVCXCIKUTNKP-OJBQBZQXSA-N
• XLogP: 7.14
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.15
LogP ≤ 5	7.14
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,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 156999795) is [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1COC(=O)CCCCCC[C@H]2C(=O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@H](O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC1)O[C@H]2n1ccc(N)nc1=O.

What is the InChIKey of [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is ZURVCXCIKUTNKP-OJBQBZQXSA-N. The full InChI is InChI=1S/C50H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-46(58)69-38-34-66-45(57)27-23-20-19-22-26-40-42(56)33-41(55)39(30-29-37(54)25-21-6-4-2)47(59)48(60)43(36-68-73(64,65)71-72(62,63)67-35-38)70-49(40)53-32-31-44(51)52-50(53)61/h5,7,9-10,12-13,29-32,37-41,43,47-49,54-55,59-60H,3-4,6,8,11,14-28,33-36H2,1-2H3,(H,62,63)(H,64,65)(H2,51,52,61)/b7-5-,10-9-,13-12-,30-29+/t37-,38+,39-,40-,41+,43+,47-,48+,49+/m0/s1.

What are the key properties of [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 1074.15 g/mol, XLogP of 7.14, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 156999795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).