[(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C51H98O12S — CID 134742011

About [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134742011) has the molecular formula C51H98O12S and a molecular weight of 935.40 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134742011
• Molecular Formula: C51H98O12S
• Molecular Weight: 935.40 g/mol
• Exact Mass: 934.68
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H98O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(52)60-41-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)62-47(53)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h44-45,48-51,54-56H,3-43H2,1-2H3,(H,57,58,59)/t44-,45-,48-,49?,50?,51+/m1/s1
• InChIKey: JRBXOVGKHRCESM-UOZOPVDVSA-N
• XLogP: 12.02
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.40
LogP ≤ 5	12.02
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134742011) is [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is JRBXOVGKHRCESM-UOZOPVDVSA-N. The full InChI is InChI=1S/C51H98O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(52)60-41-44(42-61-51-50(56)49(55)48(54)45(63-51)43-64(57,58)59)62-47(53)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h44-45,48-51,54-56H,3-43H2,1-2H3,(H,57,58,59)/t44-,45-,48-,49?,50?,51+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-2-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 935.40 g/mol, XLogP of 12.02, 46 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-heptadecanoyloxy-3-pentacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134742011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).