[(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C51H86O12S — CID 134731380

About [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134731380) has the molecular formula C51H86O12S and a molecular weight of 923.30 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134731380
• Molecular Formula: C51H86O12S
• Molecular Weight: 923.30 g/mol
• Exact Mass: 922.58
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C51H86O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(52)60-41-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)62-47(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,27,29,44-45,48-51,54-56H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-43H2,1-2H3,(H,57,58,59)/b7-5+,13-11+,19-17+,20-18+,24-22+,29-27+/t44-,45-,48-,49?,50?,51+/m1/s1
• InChIKey: FYKNPTVFEFQOBZ-QOSVKYFGSA-N
• XLogP: 10.67
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.30
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134731380) is [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is FYKNPTVFEFQOBZ-QOSVKYFGSA-N. The full InChI is InChI=1S/C51H86O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(52)60-41-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)62-47(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,27,29,44-45,48-51,54-56H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-43H2,1-2H3,(H,57,58,59)/b7-5+,13-11+,19-17+,20-18+,24-22+,29-27+/t44-,45-,48-,49?,50?,51+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 923.30 g/mol, XLogP of 10.67, 40 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-[(2S)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134731380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).