[(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate

C46H79N3O18P2 — CID 157001826

About [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate

[(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate (PubChem CID 157001826) has the molecular formula C46H79N3O18P2 and a molecular weight of 1024.09 g/mol. Its IUPAC name is [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate
• PubChem CID: 157001826
• Molecular Formula: C46H79N3O18P2
• Molecular Weight: 1024.09 g/mol
• Exact Mass: 1023.48
• IUPAC Name: [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate
• 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)CCCCCCCCCCCCC(C)C)COC(=O)C/C=C\C[C@@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C46H79N3O18P2/c1-4-5-14-20-33(50)24-25-35-37(51)28-38(52)36-21-17-18-22-41(53)62-29-34(65-42(54)23-16-13-11-9-7-6-8-10-12-15-19-32(2)3)30-63-68(58,59)67-69(60,61)64-31-39(44(56)43(35)55)66-45(36)49-27-26-40(47)48-46(49)57/h17-18,24-27,32-39,43-45,50-52,55-56H,4-16,19-23,28-31H2,1-3H3,(H,58,59)(H,60,61)(H2,47,48,57)/b18-17-,25-24+/t33-,34-,35+,36-,37-,38+,39-,43+,44-,45-/m1/s1
• InChIKey: SLPMFKYBAABWNH-PSFCHEHISA-N
• XLogP: 5.68
• TPSA: 326.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1024.09
LogP ≤ 5	5.68
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,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate?

The IUPAC name of [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate (CID 157001826) is [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate.

What is the SMILES notation for [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate?

The canonical SMILES for [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate 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)CCCCCCCCCCCCC(C)C)COC(=O)C/C=C\C[C@@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate?

The InChIKey is SLPMFKYBAABWNH-PSFCHEHISA-N. The full InChI is InChI=1S/C46H79N3O18P2/c1-4-5-14-20-33(50)24-25-35-37(51)28-38(52)36-21-17-18-22-41(53)62-29-34(65-42(54)23-16-13-11-9-7-6-8-10-12-15-19-32(2)3)30-63-68(58,59)67-69(60,61)64-31-39(44(56)43(35)55)66-45(36)49-27-26-40(47)48-46(49)57/h17-18,24-27,32-39,43-45,50-52,55-56H,4-16,19-23,28-31H2,1-3H3,(H,58,59)(H,60,61)(H2,47,48,57)/b18-17-,25-24+/t33-,34-,35+,36-,37-,38+,39-,43+,44-,45-/m1/s1.

What are the key properties of [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate?

[(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate has a molecular weight of 1024.09 g/mol, XLogP of 5.68, 21 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(E,3R)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4λ5,6λ5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl] 14-methylpentadecanoate is sourced from PubChem (CID 157001826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).