[(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C52H83N3O19P2 — CID 157000364

About [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 157000364) has the molecular formula C52H83N3O19P2 and a molecular weight of 1116.19 g/mol. Its IUPAC name is [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 157000364
• Molecular Formula: C52H83N3O19P2
• Molecular Weight: 1116.19 g/mol
• Exact Mass: 1115.51
• IUPAC Name: [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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)O[C@H](/C=C/[C@@H](O)CCCCC)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C52H83N3O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-46(58)68-36-40-37-69-75(64,65)74-76(66,67)70-38-44-50(62)49(61)43(32-31-39(56)27-23-6-4-2)72-48(60)35-42(57)41(28-24-21-22-26-30-47(59)71-40)51(73-44)55-34-33-45(53)54-52(55)63/h5,7,9-10,12-13,15-16,21,24,31-34,39-44,48-51,56-57,60-62H,3-4,6,8,11,14,17-20,22-23,25-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b7-5-,10-9-,13-12-,16-15-,24-21?,32-31+/t39-,40+,41-,42-,43+,44+,48?,49-,50+,51+/m0/s1
• InChIKey: DDXQUVGIWRHTMM-CCFJOLSZSA-N
• XLogP: 6.99
• TPSA: 335.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.19
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 157000364) is [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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)O[C@H](/C=C/[C@@H](O)CCCCC)[C@H](O)[C@@H]2O.

What is the InChIKey of [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is DDXQUVGIWRHTMM-CCFJOLSZSA-N. The full InChI is InChI=1S/C52H83N3O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-46(58)68-36-40-37-69-75(64,65)74-76(66,67)70-38-44-50(62)49(61)43(32-31-39(56)27-23-6-4-2)72-48(60)35-42(57)41(28-24-21-22-26-30-47(59)71-40)51(73-44)55-34-33-45(53)54-52(55)63/h5,7,9-10,12-13,15-16,21,24,31-34,39-44,48-51,56-57,60-62H,3-4,6,8,11,14,17-20,22-23,25-30,35-38H2,1-2H3,(H,64,65)(H,66,67)(H2,53,54,63)/b7-5-,10-9-,13-12-,16-15-,24-21?,32-31+/t39-,40+,41-,42-,43+,44+,48?,49-,50+,51+/m0/s1.

What are the key properties of [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 1116.19 g/mol, XLogP of 6.99, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4λ5,6λ5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 157000364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).