[(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate

C47H83O17P — CID 156979825

About [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate

[(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate (PubChem CID 156979825) has the molecular formula C47H83O17P and a molecular weight of 951.14 g/mol. Its IUPAC name is [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate
• PubChem CID: 156979825
• Molecular Formula: C47H83O17P
• Molecular Weight: 951.14 g/mol
• Exact Mass: 950.54
• IUPAC Name: [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCC(=O)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/C47H83O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-41(53)63-35-31-61-40(52)25-22-21-24-34(49)29-37-39(51)30-38(50)36(28-27-33(48)23-19-6-4-2)42(54)45(57)47(46(58)44(56)43(37)55)64-65(59,60)62-32-35/h10-11,27-28,33,35-39,42-48,50-51,54-58H,3-9,12-26,29-32H2,1-2H3,(H,59,60)/b11-10-,28-27+/t33-,35+,36-,37-,38+,39-,42+,43+,44-,45+,46+,47+/m0/s1
• InChIKey: XNBFUFBGLZVXRD-PLXYWJAJSA-N
• XLogP: 5.17
• TPSA: 287.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.14
LogP ≤ 5	5.17
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 [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate (CID 156979825) is [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCCC(=O)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,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate?

The InChIKey is XNBFUFBGLZVXRD-PLXYWJAJSA-N. The full InChI is InChI=1S/C47H83O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-26-41(53)63-35-31-61-40(52)25-22-21-24-34(49)29-37-39(51)30-38(50)36(28-27-33(48)23-19-6-4-2)42(54)45(57)47(46(58)44(56)43(37)55)64-65(59,60)62-32-35/h10-11,27-28,33,35-39,42-48,50-51,54-58H,3-9,12-26,29-32H2,1-2H3,(H,59,60)/b11-10-,28-27+/t33-,35+,36-,37-,38+,39-,42+,43+,44-,45+,46+,47+/m0/s1.

What are the key properties of [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate?

[(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate has a molecular weight of 951.14 g/mol, XLogP of 5.17, 22 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,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]-3,9,14-trioxo-2,4,8-trioxa-3λ5-phosphabicyclo[14.6.3]pentacosan-6-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 156979825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).