[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

C44H78O12S — CID 134773792

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134773792) has the molecular formula C44H78O12S and a molecular weight of 831.16 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134773792
• Molecular Formula: C44H78O12S
• Molecular Weight: 831.16 g/mol
• Exact Mass: 830.52
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C44H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(45)53-34-37(35-54-44-43(49)42(48)41(47)38(56-44)36-57(50,51)52)55-40(46)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h12,14,20-21,24,26,37-38,41-44,47-49H,3-11,13,15-19,22-23,25,27-36H2,1-2H3,(H,50,51,52)/b14-12+,21-20+,26-24+/t37-,38-,41-,42?,43?,44+/m1/s1
• InChIKey: VOQSNJXANXSQAA-YORHQYJZSA-N
• XLogP: 8.61
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.16
LogP ≤ 5	8.61
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)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134773792) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is VOQSNJXANXSQAA-YORHQYJZSA-N. The full InChI is InChI=1S/C44H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(45)53-34-37(35-54-44-43(49)42(48)41(47)38(56-44)36-57(50,51)52)55-40(46)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h12,14,20-21,24,26,37-38,41-44,47-49H,3-11,13,15-19,22-23,25,27-36H2,1-2H3,(H,50,51,52)/b14-12+,21-20+,26-24+/t37-,38-,41-,42?,43?,44+/m1/s1.

What are the key properties of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 831.16 g/mol, XLogP of 8.61, 36 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134773792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).