[(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C49H80O19P2 — CID 156983452

About [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 156983452) has the molecular formula C49H80O19P2 and a molecular weight of 1035.11 g/mol. Its IUPAC name is [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 156983452
• Molecular Formula: C49H80O19P2
• Molecular Weight: 1035.11 g/mol
• Exact Mass: 1034.48
• IUPAC Name: [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-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)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C/C=C\CCCC(=O)O1)C(=O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O
• InChI: InChI=1S/C49H80O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)64-34-37-35-65-70(62,63)68-49-47(58)46(57)44(55)38(28-24-21-22-26-30-43(54)66-37)40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)48(49)67-69(59,60)61/h5,7,9-10,12-13,15-16,21,24,31-32,36-39,41,44-50,52,55-58H,3-4,6,8,11,14,17-20,22-23,25-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b7-5-,10-9-,13-12-,16-15-,24-21-,32-31+/t36-,37+,38-,39-,41+,44+,45+,46-,47+,48+,49-/m0/s1
• InChIKey: LYJXKWULWCVOAP-HOLNXPPHSA-N
• XLogP: 6.20
• TPSA: 313.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.11
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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 [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 156983452) is [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-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)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C/C=C\CCCC(=O)O1)C(=O)C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O.

What is the InChIKey of [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is LYJXKWULWCVOAP-HOLNXPPHSA-N. The full InChI is InChI=1S/C49H80O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(53)64-34-37-35-65-70(62,63)68-49-47(58)46(57)44(55)38(28-24-21-22-26-30-43(54)66-37)40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)48(49)67-69(59,60)61/h5,7,9-10,12-13,15-16,21,24,31-32,36-39,41,44-50,52,55-58H,3-4,6,8,11,14,17-20,22-23,25-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b7-5-,10-9-,13-12-,16-15-,24-21-,32-31+/t36-,37+,38-,39-,41+,44+,45+,46-,47+,48+,49-/m0/s1.

What are the key properties of [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 1035.11 g/mol, XLogP of 6.20, 24 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156983452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).