[(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate

C47H85O17P — CID 156979731

About [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate

[(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate (PubChem CID 156979731) has the molecular formula C47H85O17P and a molecular weight of 953.15 g/mol. Its IUPAC name is [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate.

Molecular Properties

• Compound Name: [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate
• PubChem CID: 156979731
• Molecular Formula: C47H85O17P
• Molecular Weight: 953.15 g/mol
• Exact Mass: 952.55
• IUPAC Name: [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCC=CC[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)OC(O)C[C@@H]2O
• InChI: InChI=1S/C47H85O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-40(51)62-35-32-60-39(50)27-23-20-19-22-26-36-37(49)31-41(52)63-38(30-29-34(48)25-21-6-4-2)43(54)45(56)47(46(57)44(55)42(36)53)64-65(58,59)61-33-35/h19,22,29-30,34-38,41-49,52-57H,3-18,20-21,23-28,31-33H2,1-2H3,(H,58,59)/b22-19?,30-29+/t34-,35+,36-,37-,38+,41?,42+,43+,44-,45+,46+,47+/m0/s1
• InChIKey: QISROVIZZQCFPK-OTKHIFSKSA-N
• XLogP: 5.72
• TPSA: 279.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.15
LogP ≤ 5	5.72
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,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate?

The IUPAC name of [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate (CID 156979731) is [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate.

What is the SMILES notation for [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate?

The canonical SMILES for [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCCC=CC[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)OC(O)C[C@@H]2O.

What is the InChIKey of [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate?

The InChIKey is QISROVIZZQCFPK-OTKHIFSKSA-N. The full InChI is InChI=1S/C47H85O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-40(51)62-35-32-60-39(50)27-23-20-19-22-26-36-37(49)31-41(52)63-38(30-29-34(48)25-21-6-4-2)43(54)45(56)47(46(57)44(55)42(36)53)64-65(58,59)61-33-35/h19,22,29-30,34-38,41-49,52-57H,3-18,20-21,23-28,31-33H2,1-2H3,(H,58,59)/b22-19?,30-29+/t34-,35+,36-,37-,38+,41?,42+,43+,44-,45+,46+,47+/m0/s1.

What are the key properties of [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate?

[(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate has a molecular weight of 953.15 g/mol, XLogP of 5.72, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,16S,17S,21R,22S,23R,24R,25S,26R)-3,17,19,22,23,24,25,26-octahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] octadecanoate is sourced from PubChem (CID 156979731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).