[(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] 11-methyldodecanoate

C45H77N3O18P2 — CID 157001563

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] 11-methyldodecanoate

[(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] 11-methyldodecanoate (PubChem CID 157001563) has the molecular formula C45H77N3O18P2 and a molecular weight of 1010.06 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] 11-methyldodecanoate.

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] 11-methyldodecanoate
• PubChem CID: 157001563
• Molecular Formula: C45H77N3O18P2
• Molecular Weight: 1010.06 g/mol
• Exact Mass: 1009.47
• 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] 11-methyldodecanoate
• 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)CCCCCCCCCC(C)C)COC(=O)CCCCCC[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2
• InChI: InChI=1S/C45H77N3O18P2/c1-4-5-13-19-32(49)23-24-34-36(50)27-37(51)35-20-15-11-12-16-21-40(52)61-28-33(64-41(53)22-17-10-8-6-7-9-14-18-31(2)3)29-62-67(57,58)66-68(59,60)63-30-38(43(55)42(34)54)65-44(35)48-26-25-39(46)47-45(48)56/h23-26,31-36,38,42-44,49-50,54-55H,4-22,27-30H2,1-3H3,(H,57,58)(H,59,60)(H2,46,47,56)/b24-23+/t32-,33+,34-,35-,36+,38+,42-,43+,44+/m0/s1
• InChIKey: RQXVYTFJGYDDOG-SRECAYKJSA-N
• XLogP: 5.72
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1010.06
LogP ≤ 5	5.72
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] 11-methyldodecanoate?

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] 11-methyldodecanoate (CID 157001563) 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] 11-methyldodecanoate.

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] 11-methyldodecanoate?

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] 11-methyldodecanoate 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)CCCCCCCCCC(C)C)COC(=O)CCCCCC[C@@H](C(=O)C[C@H]1O)[C@H](n1ccc(N)nc1=O)O2.

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] 11-methyldodecanoate?

The InChIKey is RQXVYTFJGYDDOG-SRECAYKJSA-N. The full InChI is InChI=1S/C45H77N3O18P2/c1-4-5-13-19-32(49)23-24-34-36(50)27-37(51)35-20-15-11-12-16-21-40(52)61-28-33(64-41(53)22-17-10-8-6-7-9-14-18-31(2)3)29-62-67(57,58)66-68(59,60)63-30-38(43(55)42(34)54)65-44(35)48-26-25-39(46)47-45(48)56/h23-26,31-36,38,42-44,49-50,54-55H,4-22,27-30H2,1-3H3,(H,57,58)(H,59,60)(H2,46,47,56)/b24-23+/t32-,33+,34-,35-,36+,38+,42-,43+,44+/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] 11-methyldodecanoate?

[(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] 11-methyldodecanoate has a molecular weight of 1010.06 g/mol, XLogP of 5.72, 18 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] 11-methyldodecanoate is sourced from PubChem (CID 157001563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).