[(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C46H76O12S — CID 134766770

About [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134766770) has the molecular formula C46H76O12S and a molecular weight of 853.17 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134766770
• Molecular Formula: C46H76O12S
• Molecular Weight: 853.17 g/mol
• Exact Mass: 852.51
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]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/CCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCC
• InChI: InChI=1S/C46H76O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(47)55-36-39(37-56-46-45(51)44(50)43(49)40(58-46)38-59(52,53)54)57-42(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,26,28,39-40,43-46,49-51H,3-4,6,8-10,12,14-15,20,22,24-25,27,29-38H2,1-2H3,(H,52,53,54)/b7-5+,13-11+,18-16+,19-17+,23-21+,28-26+/t39-,40-,43-,44?,45?,46+/m1/s1
• InChIKey: SIVLIEYQJDDJDO-UHLQAPMZSA-N
• XLogP: 8.72
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.17
LogP ≤ 5	8.72
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-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134766770) is [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]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/CCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is SIVLIEYQJDDJDO-UHLQAPMZSA-N. The full InChI is InChI=1S/C46H76O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(47)55-36-39(37-56-46-45(51)44(50)43(49)40(58-46)38-59(52,53)54)57-42(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21,23,26,28,39-40,43-46,49-51H,3-4,6,8-10,12,14-15,20,22,24-25,27,29-38H2,1-2H3,(H,52,53,54)/b7-5+,13-11+,18-16+,19-17+,23-21+,28-26+/t39-,40-,43-,44?,45?,46+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 853.17 g/mol, XLogP of 8.72, 35 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-[(E)-heptadec-9-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134766770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).