[(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

C55H91N3O18P2 — CID 157000525

About [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

[(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (PubChem CID 157000525) has the molecular formula C55H91N3O18P2 and a molecular weight of 1144.28 g/mol. Its IUPAC name is [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• PubChem CID: 157000525
• Molecular Formula: C55H91N3O18P2
• Molecular Weight: 1144.28 g/mol
• Exact Mass: 1143.58
• IUPAC Name: [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• SMILES: CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCCC[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(=O)C[C@@H]2O
• InChI: InChI=1S/C55H91N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-51(63)74-43-39-71-50(62)32-28-25-24-27-31-45-47(61)38-46(60)44(35-34-42(59)30-26-6-4-2)52(64)53(65)48(41-73-78(69,70)76-77(67,68)72-40-43)75-54(45)58-37-36-49(56)57-55(58)66/h10-11,13-14,16-17,34-37,42-45,47-48,52-54,59,61,64-65H,3-9,12,15,18-33,38-41H2,1-2H3,(H,67,68)(H,69,70)(H2,56,57,66)/b11-10-,14-13-,17-16-,35-34+/t42-,43+,44-,45-,47-,48+,52-,53+,54+/m0/s1
• InChIKey: SVHZHGZYIPTJHP-YJKBAIMCSA-N
• XLogP: 9.09
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1144.28
LogP ≤ 5	9.09
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,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The IUPAC name of [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (CID 157000525) is [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

What is the SMILES notation for [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The canonical SMILES for [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCCC[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(=O)C[C@@H]2O.

What is the InChIKey of [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The InChIKey is SVHZHGZYIPTJHP-YJKBAIMCSA-N. The full InChI is InChI=1S/C55H91N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-51(63)74-43-39-71-50(62)32-28-25-24-27-31-45-47(61)38-46(60)44(35-34-42(59)30-26-6-4-2)52(64)53(65)48(41-73-78(69,70)76-77(67,68)72-40-43)75-54(45)58-37-36-49(56)57-55(58)66/h10-11,13-14,16-17,34-37,42-45,47-48,52-54,59,61,64-65H,3-9,12,15,18-33,38-41H2,1-2H3,(H,67,68)(H,69,70)(H2,56,57,66)/b11-10-,14-13-,17-16-,35-34+/t42-,43+,44-,45-,47-,48+,52-,53+,54+/m0/s1.

What are the key properties of [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

[(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate has a molecular weight of 1144.28 g/mol, XLogP of 9.09, 26 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosan-9-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is sourced from PubChem (CID 157000525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).