[(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate

C51H87N3O18P2 — CID 157002118

About [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate

[(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate (PubChem CID 157002118) has the molecular formula C51H87N3O18P2 and a molecular weight of 1092.21 g/mol. Its IUPAC name is [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate
• PubChem CID: 157002118
• Molecular Formula: C51H87N3O18P2
• Molecular Weight: 1092.21 g/mol
• Exact Mass: 1091.55
• IUPAC Name: [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate
• 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](OC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCC/C=C\C[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2
• InChI: InChI=1S/C51H87N3O18P2/c1-4-5-19-25-38(55)29-30-40-42(56)33-43(57)41-26-21-17-18-22-27-46(58)67-34-39(70-47(59)28-23-16-14-12-10-8-6-7-9-11-13-15-20-24-37(2)3)35-68-73(63,64)72-74(65,66)69-36-44(49(61)48(40)60)71-50(41)54-32-31-45(52)53-51(54)62/h17,21,29-32,37-42,44,48-50,55-56,60-61H,4-16,18-20,22-28,33-36H2,1-3H3,(H,63,64)(H,65,66)(H2,52,53,62)/b21-17-,30-29?/t38-,39+,40-,41-,42+,44+,48-,49+,50+/m0/s1
• InChIKey: OPCRCXPVZGHNRK-NTKAPVQKSA-N
• XLogP: 7.84
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1092.21
LogP ≤ 5	7.84
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,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate?

The IUPAC name of [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate (CID 157002118) is [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate.

What is the SMILES notation for [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate?

The canonical SMILES for [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate 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](OC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCC/C=C\C[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2.

What is the InChIKey of [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate?

The InChIKey is OPCRCXPVZGHNRK-NTKAPVQKSA-N. The full InChI is InChI=1S/C51H87N3O18P2/c1-4-5-19-25-38(55)29-30-40-42(56)33-43(57)41-26-21-17-18-22-27-46(58)67-34-39(70-47(59)28-23-16-14-12-10-8-6-7-9-11-13-15-20-24-37(2)3)35-68-73(63,64)72-74(65,66)69-36-44(49(61)48(40)60)71-50(41)54-32-31-45(52)53-51(54)62/h17,21,29-32,37-42,44,48-50,55-56,60-61H,4-16,18-20,22-28,33-36H2,1-3H3,(H,63,64)(H,65,66)(H2,52,53,62)/b21-17-,30-29?/t38-,39+,40-,41-,42+,44+,48-,49+,50+/m0/s1.

What are the key properties of [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate?

[(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate has a molecular weight of 1092.21 g/mol, XLogP of 7.84, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,16Z,19R,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,22,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,20-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 17-methyloctadecanoate is sourced from PubChem (CID 157002118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).