[(2S,3S,6S)-6-[(2S)-2-[(E)-hexadec-7-enoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C45H74O12S — CID 134739631

About [(2S,3S,6S)-6-[(2S)-2-[(E)-hexadec-7-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)-hexadec-7-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 134739631) has the molecular formula C45H74O12S and a molecular weight of 839.14 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-[(E)-hexadec-7-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)-hexadec-7-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: 134739631
• Molecular Formula: C45H74O12S
• Molecular Weight: 839.14 g/mol
• Exact Mass: 838.49
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-[(E)-hexadec-7-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)CCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C45H74O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-22,24-25,27,38-39,42-45,48-50H,3-4,6,8-10,12,14-16,19,23,26,28-37H2,1-2H3,(H,51,52,53)/b7-5+,13-11+,18-17+,22-20+,24-21+,27-25+/t38-,39-,42-,43?,44?,45+/m1/s1
• InChIKey: IVVFJKCYZXBNRD-KJASQVDVSA-N
• XLogP: 8.33
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.14
LogP ≤ 5	8.33
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)-hexadec-7-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)-hexadec-7-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 134739631) is [(2S,3S,6S)-6-[(2S)-2-[(E)-hexadec-7-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)-hexadec-7-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)-hexadec-7-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)CCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-2-[(E)-hexadec-7-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 IVVFJKCYZXBNRD-KJASQVDVSA-N. The full InChI is InChI=1S/C45H74O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-22,24-25,27,38-39,42-45,48-50H,3-4,6,8-10,12,14-16,19,23,26,28-37H2,1-2H3,(H,51,52,53)/b7-5+,13-11+,18-17+,22-20+,24-21+,27-25+/t38-,39-,42-,43?,44?,45+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-2-[(E)-hexadec-7-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)-hexadec-7-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 839.14 g/mol, XLogP of 8.33, 34 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)-hexadec-7-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 134739631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).