[(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C51H79O15P — CID 156981593

About [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 156981593) has the molecular formula C51H79O15P and a molecular weight of 963.15 g/mol. Its IUPAC name is [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 156981593
• Molecular Formula: C51H79O15P
• Molecular Weight: 963.15 g/mol
• Exact Mass: 962.52
• IUPAC Name: [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2O)C/C=C\CCCC(=O)O1
• InChI: InChI=1S/C51H79O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(54)63-37-41-38-64-67(61,62)66-51-49(59)47(57)42(35-34-40(52)30-25-6-4-2)43(53)36-33-39(46(56)48(58)50(51)60)29-26-23-24-28-32-45(55)65-41/h5,7,9-10,12-13,15-16,18-19,23,26,33-36,39-42,46-52,56-60H,3-4,6,8,11,14,17,20-22,24-25,27-32,37-38H2,1-2H3,(H,61,62)/b7-5-,10-9-,13-12-,16-15-,19-18-,26-23-,35-34+,36-33-/t39-,40-,41+,42-,46+,47+,48-,49+,50+,51+/m0/s1
• InChIKey: GVEGXKCFOREDPM-BYSFKVITSA-N
• XLogP: 7.45
• TPSA: 246.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.15
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 156981593) is [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](/C=C\C(=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)[C@H]2O)C/C=C\CCCC(=O)O1.

What is the InChIKey of [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is GVEGXKCFOREDPM-BYSFKVITSA-N. The full InChI is InChI=1S/C51H79O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(54)63-37-41-38-64-67(61,62)66-51-49(59)47(57)42(35-34-40(52)30-25-6-4-2)43(53)36-33-39(46(56)48(58)50(51)60)29-26-23-24-28-32-45(55)65-41/h5,7,9-10,12-13,15-16,18-19,23,26,33-36,39-42,46-52,56-60H,3-4,6,8,11,14,17,20-22,24-25,27-32,37-38H2,1-2H3,(H,61,62)/b7-5-,10-9-,13-12-,16-15-,19-18-,26-23-,35-34+,36-33-/t39-,40-,41+,42-,46+,47+,48-,49+,50+,51+/m0/s1.

What are the key properties of [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 963.15 g/mol, XLogP of 7.45, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,21,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 156981593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).