[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate

C49H90O19P2 — CID 156982834

About [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate

[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate (PubChem CID 156982834) has the molecular formula C49H90O19P2 and a molecular weight of 1045.19 g/mol. Its IUPAC name is [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate.

Molecular Properties

• Compound Name: [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate
• PubChem CID: 156982834
• Molecular Formula: C49H90O19P2
• Molecular Weight: 1045.19 g/mol
• Exact Mass: 1044.56
• IUPAC Name: [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC=CCCCC(=O)O1)[C@@H](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/C49H90O19P2/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/h21,24,31-32,36-41,44-52,55-58H,3-20,22-23,25-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b24-21?,32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49-/m0/s1
• InChIKey: YEHQBVLHRGEABN-XDFBDLMFSA-N
• XLogP: 6.89
• TPSA: 316.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.19
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	10
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,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate?

The IUPAC name of [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate (CID 156982834) is [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate.

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

The canonical SMILES for [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC=CCCCC(=O)O1)[C@@H](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,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate?

The InChIKey is YEHQBVLHRGEABN-XDFBDLMFSA-N. The full InChI is InChI=1S/C49H90O19P2/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/h21,24,31-32,36-41,44-52,55-58H,3-20,22-23,25-30,33-35H2,1-2H3,(H,62,63)(H2,59,60,61)/b24-21?,32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49-/m0/s1.

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

[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate has a molecular weight of 1045.19 g/mol, XLogP of 6.89, 28 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate is sourced from PubChem (CID 156982834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).