[(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] 12-methyltridecanoate

C44H75N3O18P2 — CID 157001618

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] 12-methyltridecanoate

[(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] 12-methyltridecanoate (PubChem CID 157001618) has the molecular formula C44H75N3O18P2 and a molecular weight of 996.03 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] 12-methyltridecanoate.

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] 12-methyltridecanoate
• PubChem CID: 157001618
• Molecular Formula: C44H75N3O18P2
• Molecular Weight: 996.03 g/mol
• Exact Mass: 995.45
• 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] 12-methyltridecanoate
• 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)CCCCCCCCCCC(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/C44H75N3O18P2/c1-4-5-12-18-31(48)22-23-33-35(49)26-36(50)34-19-15-16-20-39(51)60-27-32(63-40(52)21-14-11-9-7-6-8-10-13-17-30(2)3)28-61-66(56,57)65-67(58,59)62-29-37(42(54)41(33)53)64-43(34)47-25-24-38(45)46-44(47)55/h15-16,22-25,30-37,41-43,48-50,53-54H,4-14,17-21,26-29H2,1-3H3,(H,56,57)(H,58,59)(H2,45,46,55)/b16-15-,23-22+/t31-,32-,33+,34-,35-,36+,37-,41+,42-,43-/m1/s1
• InChIKey: AVGGVXVMZDPGBF-ZZGDSJSTSA-N
• XLogP: 4.90
• TPSA: 326.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.03
LogP ≤ 5	4.90
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] 12-methyltridecanoate?

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] 12-methyltridecanoate (CID 157001618) 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] 12-methyltridecanoate.

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] 12-methyltridecanoate?

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] 12-methyltridecanoate 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)CCCCCCCCCCC(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] 12-methyltridecanoate?

The InChIKey is AVGGVXVMZDPGBF-ZZGDSJSTSA-N. The full InChI is InChI=1S/C44H75N3O18P2/c1-4-5-12-18-31(48)22-23-33-35(49)26-36(50)34-19-15-16-20-39(51)60-27-32(63-40(52)21-14-11-9-7-6-8-10-13-17-30(2)3)28-61-66(56,57)65-67(58,59)62-29-37(42(54)41(33)53)64-43(34)47-25-24-38(45)46-44(47)55/h15-16,22-25,30-37,41-43,48-50,53-54H,4-14,17-21,26-29H2,1-3H3,(H,56,57)(H,58,59)(H2,45,46,55)/b16-15-,23-22+/t31-,32-,33+,34-,35-,36+,37-,41+,42-,43-/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] 12-methyltridecanoate?

[(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] 12-methyltridecanoate has a molecular weight of 996.03 g/mol, XLogP of 4.90, 19 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] 12-methyltridecanoate is sourced from PubChem (CID 157001618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).