[(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C49H83O16P — CID 156980722

About [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 156980722) has the molecular formula C49H83O16P and a molecular weight of 959.16 g/mol. Its IUPAC name is [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 156980722
• Molecular Formula: C49H83O16P
• Molecular Weight: 959.16 g/mol
• Exact Mass: 958.54
• IUPAC Name: [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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](O)[C@H](O)[C@@H](/C=C/[C@@H](O)CCCCC)C(=O)C[C@@H]2O
• InChI: InChI=1S/C49H83O16P/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/h12-13,15-16,18-19,31-32,36-40,44-51,55-59H,3-11,14,17,20-30,33-35H2,1-2H3,(H,60,61)/b13-12-,16-15-,19-18-,32-31+/t36-,37+,38-,39-,40-,44-,45+,46-,47+,48+,49+/m0/s1
• InChIKey: WPSMITBEMHXOGV-HKAAXGHASA-N
• XLogP: 6.54
• TPSA: 267.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.16
LogP ≤ 5	6.54
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,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 156980722) is [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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](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,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is WPSMITBEMHXOGV-HKAAXGHASA-N. The full InChI is InChI=1S/C49H83O16P/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/h12-13,15-16,18-19,31-32,36-40,44-51,55-59H,3-11,14,17,20-30,33-35H2,1-2H3,(H,60,61)/b13-12-,16-15-,19-18-,32-31+/t36-,37+,38-,39-,40-,44-,45+,46-,47+,48+,49+/m0/s1.

What are the key properties of [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 959.16 g/mol, XLogP of 6.54, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,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]pentacosan-6-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 156980722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).