[(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate

C48H81N3O18P2 — CID 156998897

About [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate

[(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate (PubChem CID 156998897) has the molecular formula C48H81N3O18P2 and a molecular weight of 1050.13 g/mol. Its IUPAC name is [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate
• PubChem CID: 156998897
• Molecular Formula: C48H81N3O18P2
• Molecular Weight: 1050.13 g/mol
• Exact Mass: 1049.50
• IUPAC Name: [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CC=CCCCC(=O)O1)[C@@H](O)CC(=O)[C@H](C=C[C@@H](O)CCCCC)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C48H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-43(55)64-32-36-33-65-70(60,61)69-71(62,63)66-34-41-46(58)45(57)37(28-27-35(52)23-19-6-4-2)39(53)31-40(54)38(24-20-17-18-22-26-44(56)67-36)47(68-41)51-30-29-42(49)50-48(51)59/h17,20,27-30,35-38,40-41,45-47,52,54,57-58H,3-16,18-19,21-26,31-34H2,1-2H3,(H,60,61)(H,62,63)(H2,49,50,59)/t35-,36+,37-,38-,40-,41+,45-,46+,47+/m0/s1
• InChIKey: MWGLEEOFNDZFRB-MRVYZIHTSA-N
• XLogP: 6.81
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1050.13
LogP ≤ 5	6.81
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,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate?

The IUPAC name of [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate (CID 156998897) is [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate.

What is the SMILES notation for [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate?

The canonical SMILES for [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CC=CCCCC(=O)O1)[C@@H](O)CC(=O)[C@H](C=C[C@@H](O)CCCCC)[C@H](O)[C@@H]2O.

What is the InChIKey of [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate?

The InChIKey is MWGLEEOFNDZFRB-MRVYZIHTSA-N. The full InChI is InChI=1S/C48H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-43(55)64-32-36-33-65-70(60,61)69-71(62,63)66-34-41-46(58)45(57)37(28-27-35(52)23-19-6-4-2)39(53)31-40(54)38(24-20-17-18-22-26-44(56)67-36)47(68-41)51-30-29-42(49)50-48(51)59/h17,20,27-30,35-38,40-41,45-47,52,54,57-58H,3-16,18-19,21-26,31-34H2,1-2H3,(H,60,61)(H,62,63)(H2,49,50,59)/t35-,36+,37-,38-,40-,41+,45-,46+,47+/m0/s1.

What are the key properties of [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate?

[(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate has a molecular weight of 1050.13 g/mol, XLogP of 6.81, 23 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,18S,19S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,23,24-pentahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl hexadecanoate is sourced from PubChem (CID 156998897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).