[2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate

C32H59NO15S4 — CID 130409264

About [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate

[2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate (PubChem CID 130409264) has the molecular formula C32H59NO15S4 and a molecular weight of 826.08 g/mol. Its IUPAC name is [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate.

Molecular Properties

• Compound Name: [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate
• PubChem CID: 130409264
• Molecular Formula: C32H59NO15S4
• Molecular Weight: 826.08 g/mol
• Exact Mass: 825.28
• IUPAC Name: [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate
• SMILES: CC(C)CCOCC(COC(=O)CCS)OCC(COCC(COC(COC(=O)CCS)COC(=O)CCS)OCC(CO)OC(=O)CCS)ON
• InChI: InChI=1S/C32H59NO15S4/c1-23(2)3-8-39-14-25(19-44-29(35)4-9-49)43-22-28(48-33)16-40-15-26(41-17-24(13-34)47-32(38)7-12-52)18-42-27(20-45-30(36)5-10-50)21-46-31(37)6-11-51/h23-28,34,49-52H,3-22,33H2,1-2H3
• InChIKey: DWGRYLPJOCTNIE-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 206.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.08
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate?

The IUPAC name of [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate (CID 130409264) is [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate.

What is the SMILES notation for [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate?

The canonical SMILES for [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate is CC(C)CCOCC(COC(=O)CCS)OCC(COCC(COC(COC(=O)CCS)COC(=O)CCS)OCC(CO)OC(=O)CCS)ON.

What is the InChIKey of [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate?

The InChIKey is DWGRYLPJOCTNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59NO15S4/c1-23(2)3-8-39-14-25(19-44-29(35)4-9-49)43-22-28(48-33)16-40-15-26(41-17-24(13-34)47-32(38)7-12-52)18-42-27(20-45-30(36)5-10-50)21-46-31(37)6-11-51/h23-28,34,49-52H,3-22,33H2,1-2H3.

What are the key properties of [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate?

[2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate has a molecular weight of 826.08 g/mol, XLogP of 1.29, 35 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-aminooxy-3-[3-[1,3-bis(3-sulfanylpropanoyloxy)propan-2-yloxy]-2-[3-hydroxy-2-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]-3-(3-methylbutoxy)propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 130409264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).