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

C51H84O12S — CID 134722951

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

[(2S,3S,6S)-6-[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134722951) has the molecular formula C51H84O12S and a molecular weight of 921.29 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134722951
• Molecular Formula: C51H84O12S
• Molecular Weight: 921.29 g/mol
• Exact Mass: 920.57
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(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/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C51H84O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(53)62-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)41-60-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,44-45,48-51,54-56H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-43H2,1-2H3,(H,57,58,59)/b7-5+,13-11+,19-17+,20-18+,24-22+,30-28+,36-34+/t44-,45-,48-,49?,50?,51+/m1/s1
• InChIKey: BZDBKTDPHMVSCJ-YMPSJWGASA-N
• XLogP: 10.45
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.29
LogP ≤ 5	10.45
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)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134722951) is [(2S,3S,6S)-6-[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

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

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(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/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O.

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

The InChIKey is BZDBKTDPHMVSCJ-YMPSJWGASA-N. The full InChI is InChI=1S/C51H84O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(53)62-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)41-60-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,44-45,48-51,54-56H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-43H2,1-2H3,(H,57,58,59)/b7-5+,13-11+,19-17+,20-18+,24-22+,30-28+,36-34+/t44-,45-,48-,49?,50?,51+/m1/s1.

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

[(2S,3S,6S)-6-[(2S)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 921.29 g/mol, XLogP of 10.45, 39 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)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134722951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).