[(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C51H83O16P — CID 156981277

About [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 156981277) has the molecular formula C51H83O16P and a molecular weight of 983.18 g/mol. Its IUPAC name is [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 156981277
• Molecular Formula: C51H83O16P
• Molecular Weight: 983.18 g/mol
• Exact Mass: 982.54
• IUPAC Name: [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)C(=O)C[C@@H]2O
• InChI: InChI=1S/C51H83O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(56)66-39-36-64-44(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)49(60)51(50(61)48(59)46(40)57)67-68(62,63)65-37-39/h5,7,9-10,12-13,15-16,23,26,33-34,38-42,46-53,57-61H,3-4,6,8,11,14,17-22,24-25,27-32,35-37H2,1-2H3,(H,62,63)/b7-5-,10-9-,13-12-,16-15-,26-23-,34-33+/t38-,39+,40-,41-,42-,46+,47+,48-,49+,50+,51+/m0/s1
• InChIKey: LVFUTDNYTKCALJ-RHSBVNTDSA-N
• XLogP: 6.87
• TPSA: 267.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.18
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 156981277) is [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H]1COC(=O)CCC/C=C\C[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)OC1)[C@H](O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)C(=O)C[C@@H]2O.

What is the InChIKey of [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is LVFUTDNYTKCALJ-RHSBVNTDSA-N. The full InChI is InChI=1S/C51H83O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(56)66-39-36-64-44(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)49(60)51(50(61)48(59)46(40)57)67-68(62,63)65-37-39/h5,7,9-10,12-13,15-16,23,26,33-34,38-42,46-53,57-61H,3-4,6,8,11,14,17-22,24-25,27-32,35-37H2,1-2H3,(H,62,63)/b7-5-,10-9-,13-12-,16-15-,26-23-,34-33+/t38-,39+,40-,41-,42-,46+,47+,48-,49+,50+,51+/m0/s1.

What are the key properties of [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 983.18 g/mol, XLogP of 6.87, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,13Z,16S,17S,20R,21R,22R,23R,24S,25R)-3,17,21,22,23,24,25-heptahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9,19-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 156981277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).