[(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate

C51H90O19P2 — CID 156983626

About [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate

[(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 156983626) has the molecular formula C51H90O19P2 and a molecular weight of 1069.21 g/mol. Its IUPAC name is [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 156983626
• Molecular Formula: C51H90O19P2
• Molecular Weight: 1069.21 g/mol
• Exact Mass: 1068.56
• IUPAC Name: [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCCC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)C(=O)C[C@@H]2O
• InChI: InChI=1S/C51H90O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(56)68-39-36-66-44(55)31-27-24-23-26-30-40-42(53)35-43(54)41(34-33-38(52)29-25-6-4-2)47(58)50(69-71(61,62)63)51(49(60)48(59)46(40)57)70-72(64,65)67-37-39/h9-10,12-13,33-34,38-42,46-53,57-60H,3-8,11,14-32,35-37H2,1-2H3,(H,64,65)(H2,61,62,63)/b10-9-,13-12-,34-33+/t38-,39+,40-,41-,42-,46+,47+,48-,49+,50+,51-/m0/s1
• InChIKey: DVUHWNBMCCBZCB-XACQXVSSSA-N
• XLogP: 7.66
• TPSA: 313.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.21
LogP ≤ 5	7.66
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,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 156983626) is [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCCC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)C(=O)C[C@@H]2O.

What is the InChIKey of [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is DVUHWNBMCCBZCB-XACQXVSSSA-N. The full InChI is InChI=1S/C51H90O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(56)68-39-36-66-44(55)31-27-24-23-26-30-40-42(53)35-43(54)41(34-33-38(52)29-25-6-4-2)47(58)50(69-71(61,62)63)51(49(60)48(59)46(40)57)70-72(64,65)67-37-39/h9-10,12-13,33-34,38-42,46-53,57-60H,3-8,11,14-32,35-37H2,1-2H3,(H,64,65)(H2,61,62,63)/b10-9-,13-12-,34-33+/t38-,39+,40-,41-,42-,46+,47+,48-,49+,50+,51-/m0/s1.

What are the key properties of [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate?

[(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1069.21 g/mol, XLogP of 7.66, 27 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,23,24,25-hexahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-22-phosphonooxy-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 156983626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).