[(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C49H81O16P — CID 156980866

About [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156980866) has the molecular formula C49H81O16P and a molecular weight of 957.14 g/mol. Its IUPAC name is [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156980866
• Molecular Formula: C49H81O16P
• Molecular Weight: 957.14 g/mol
• Exact Mass: 956.53
• IUPAC Name: [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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@H](O)C[C@@H]2O
• InChI: InChI=1S/C49H81O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(54)64-37-34-62-42(53)29-25-22-21-24-28-38-40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)47(58)49(48(59)46(57)44(38)55)65-66(60,61)63-35-37/h9-10,12-13,15-16,18-19,21,24,31-32,36-41,44-52,55-59H,3-8,11,14,17,20,22-23,25-30,33-35H2,1-2H3,(H,60,61)/b10-9-,13-12-,16-15-,19-18-,24-21+,32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49+/m0/s1
• InChIKey: CGRLGWNOPSCQPG-DZNKKTMASA-N
• XLogP: 5.88
• TPSA: 270.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.14
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	9
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,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156980866) is [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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@H](O)C[C@@H]2O.

What is the InChIKey of [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is CGRLGWNOPSCQPG-DZNKKTMASA-N. The full InChI is InChI=1S/C49H81O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-43(54)64-37-34-62-42(53)29-25-22-21-24-28-38-40(51)33-41(52)39(32-31-36(50)27-23-6-4-2)45(56)47(58)49(48(59)46(57)44(38)55)65-66(60,61)63-35-37/h9-10,12-13,15-16,18-19,21,24,31-32,36-41,44-52,55-59H,3-8,11,14,17,20,22-23,25-30,33-35H2,1-2H3,(H,60,61)/b10-9-,13-12-,16-15-,19-18-,24-21+,32-31+/t36-,37+,38-,39-,40-,41+,44+,45+,46-,47+,48+,49+/m0/s1.

What are the key properties of [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 957.14 g/mol, XLogP of 5.88, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,22,23,24,25-octahydroxy-20-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156980866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).