[(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C39H68O12S — CID 134785123

About [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134785123) has the molecular formula C39H68O12S and a molecular weight of 761.03 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134785123
• Molecular Formula: C39H68O12S
• Molecular Weight: 761.03 g/mol
• Exact Mass: 760.44
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C39H68O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-34(40)48-29-32(50-35(41)28-26-24-21-10-8-6-4-2)30-49-39-38(44)37(43)36(42)33(51-39)31-52(45,46)47/h11-12,14-15,17-18,32-33,36-39,42-44H,3-10,13,16,19-31H2,1-2H3,(H,45,46,47)/b12-11+,15-14+,18-17+/t32-,33-,36-,37?,38?,39+/m1/s1
• InChIKey: ZQJPZIFYOCLNRC-NOEQWGPYSA-N
• XLogP: 6.66
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.03
LogP ≤ 5	6.66
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-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134785123) is [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is ZQJPZIFYOCLNRC-NOEQWGPYSA-N. The full InChI is InChI=1S/C39H68O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-34(40)48-29-32(50-35(41)28-26-24-21-10-8-6-4-2)30-49-39-38(44)37(43)36(42)33(51-39)31-52(45,46)47/h11-12,14-15,17-18,32-33,36-39,42-44H,3-10,13,16,19-31H2,1-2H3,(H,45,46,47)/b12-11+,15-14+,18-17+/t32-,33-,36-,37?,38?,39+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-2-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 761.03 g/mol, XLogP of 6.66, 31 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-decanoyloxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134785123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).