3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid

C21H33NO15S — CID 59745138

About 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid

3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid (PubChem CID 59745138) has the molecular formula C21H33NO15S and a molecular weight of 571.55 g/mol. Its IUPAC name is 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid
• PubChem CID: 59745138
• Molecular Formula: C21H33NO15S
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.16
• IUPAC Name: 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCCCOC(=O)NCCCS(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H33NO15S/c1-12(23)33-11-16-17(34-13(2)24)18(35-14(3)25)19(36-15(4)26)20(37-16)31-8-6-9-32-21(27)22-7-5-10-38(28,29)30/h16-20H,5-11H2,1-4H3,(H,22,27)(H,28,29,30)/t16-,17-,18+,19-,20-/m1/s1
• InChIKey: CYNUHPAVCFNLGK-OUUBHVDSSA-N
• XLogP: -0.52
• TPSA: 216.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid?

The IUPAC name of 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid (CID 59745138) is 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid?

The canonical SMILES for 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid is CC(=O)OC[C@H]1O[C@@H](OCCCOC(=O)NCCCS(=O)(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid?

The InChIKey is CYNUHPAVCFNLGK-OUUBHVDSSA-N. The full InChI is InChI=1S/C21H33NO15S/c1-12(23)33-11-16-17(34-13(2)24)18(35-14(3)25)19(36-15(4)26)20(37-16)31-8-6-9-32-21(27)22-7-5-10-38(28,29)30/h16-20H,5-11H2,1-4H3,(H,22,27)(H,28,29,30)/t16-,17-,18+,19-,20-/m1/s1.

What are the key properties of 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid?

3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid has a molecular weight of 571.55 g/mol, XLogP of -0.52, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxycarbonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 59745138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).