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

C49H82O12S — CID 134740451

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

[(2S,3S,6S)-6-[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134740451) has the molecular formula C49H82O12S and a molecular weight of 895.25 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134740451
• Molecular Formula: C49H82O12S
• Molecular Weight: 895.25 g/mol
• Exact Mass: 894.55
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-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)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C49H82O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(51)60-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)39-58-44(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,10-13,17,19,21-22,26,28,42-43,46-49,52-54H,3-4,6,8-9,14-16,18,20,23-25,27,29-41H2,1-2H3,(H,55,56,57)/b7-5+,12-10+,13-11+,19-17+,22-21+,28-26+/t42-,43-,46-,47?,48?,49+/m1/s1
• InChIKey: JCVMJHSYWZTRIH-SIFXKWCJSA-N
• XLogP: 9.89
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.25
LogP ≤ 5	9.89
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-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134740451) is [(2S,3S,6S)-6-[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

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

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-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)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCC)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-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is JCVMJHSYWZTRIH-SIFXKWCJSA-N. The full InChI is InChI=1S/C49H82O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(51)60-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)39-58-44(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,10-13,17,19,21-22,26,28,42-43,46-49,52-54H,3-4,6,8-9,14-16,18,20,23-25,27,29-41H2,1-2H3,(H,55,56,57)/b7-5+,12-10+,13-11+,19-17+,22-21+,28-26+/t42-,43-,46-,47?,48?,49+/m1/s1.

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

[(2S,3S,6S)-6-[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 895.25 g/mol, XLogP of 9.89, 38 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-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-octadec-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134740451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).