[(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate

C47H81N3O18P2 — CID 157001708

About [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate

[(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate (PubChem CID 157001708) has the molecular formula C47H81N3O18P2 and a molecular weight of 1038.12 g/mol. Its IUPAC name is [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate
• PubChem CID: 157001708
• Molecular Formula: C47H81N3O18P2
• Molecular Weight: 1038.12 g/mol
• Exact Mass: 1037.50
• IUPAC Name: [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate
• 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)CCCCCCCCCCCC(C)C)COC(=O)CCC/C=C\C[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C47H81N3O18P2/c1-4-5-15-21-34(51)25-26-36-38(52)29-39(53)37-22-17-13-14-18-23-42(54)63-30-35(66-43(55)24-19-12-10-8-6-7-9-11-16-20-33(2)3)31-64-69(59,60)68-70(61,62)65-32-40(45(57)44(36)56)67-46(37)50-28-27-41(48)49-47(50)58/h13,17,25-28,33-40,44-46,51-53,56-57H,4-12,14-16,18-24,29-32H2,1-3H3,(H,59,60)(H,61,62)(H2,48,49,58)/b17-13-,26-25+/t34-,35+,36-,37-,38+,39-,40+,44-,45+,46+/m0/s1
• InChIKey: QXZKHXJSVZRIHT-FXRKNDJHSA-N
• XLogP: 6.07
• TPSA: 326.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1038.12
LogP ≤ 5	6.07
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,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate?

The IUPAC name of [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate (CID 157001708) is [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate.

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

The canonical SMILES for [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate 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)CCCCCCCCCCCC(C)C)COC(=O)CCC/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,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate?

The InChIKey is QXZKHXJSVZRIHT-FXRKNDJHSA-N. The full InChI is InChI=1S/C47H81N3O18P2/c1-4-5-15-21-34(51)25-26-36-38(52)29-39(53)37-22-17-13-14-18-23-42(54)63-30-35(66-43(55)24-19-12-10-8-6-7-9-11-16-20-33(2)3)31-64-69(59,60)68-70(61,62)65-32-40(45(57)44(36)56)67-46(37)50-28-27-41(48)49-47(50)58/h13,17,25-28,33-40,44-46,51-53,56-57H,4-12,14-16,18-24,29-32H2,1-3H3,(H,59,60)(H,61,62)(H2,48,49,58)/b17-13-,26-25+/t34-,35+,36-,37-,38+,39-,40+,44-,45+,46+/m0/s1.

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

[(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate has a molecular weight of 1038.12 g/mol, XLogP of 6.07, 20 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 13-methyltetradecanoate is sourced from PubChem (CID 157001708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).