[(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate

C50H87N3O18P2 — CID 156999109

About [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate

[(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate (PubChem CID 156999109) has the molecular formula C50H87N3O18P2 and a molecular weight of 1080.20 g/mol. Its IUPAC name is [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate
• PubChem CID: 156999109
• Molecular Formula: C50H87N3O18P2
• Molecular Weight: 1080.20 g/mol
• Exact Mass: 1079.55
• IUPAC Name: [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\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/C50H87N3O18P2/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/h19,22,29-32,37-43,47-49,54-56,59-60H,3-18,20-21,23-28,33-36H2,1-2H3,(H,62,63)(H,64,65)(H2,51,52,61)/b22-19-,30-29+/t37-,38+,39-,40-,41+,42-,43+,47-,48+,49+/m0/s1
• InChIKey: IFNABUMWHXDWIO-RCLZTXRQSA-N
• XLogP: 7.38
• TPSA: 326.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.20
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	8
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,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate?

The IUPAC name of [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate (CID 156999109) is [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate.

What is the SMILES notation for [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate?

The canonical SMILES for [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\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,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate?

The InChIKey is IFNABUMWHXDWIO-RCLZTXRQSA-N. The full InChI is InChI=1S/C50H87N3O18P2/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/h19,22,29-32,37-43,47-49,54-56,59-60H,3-18,20-21,23-28,33-36H2,1-2H3,(H,62,63)(H,64,65)(H2,51,52,61)/b22-19-,30-29+/t37-,38+,39-,40-,41+,42-,43+,47-,48+,49+/m0/s1.

What are the key properties of [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate?

[(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate has a molecular weight of 1080.20 g/mol, XLogP of 7.38, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,16Z,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-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] octadecanoate is sourced from PubChem (CID 156999109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).