bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)

C54H99N5O32S2 — CID 159444654

About bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)

bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide) (PubChem CID 159444654) has the molecular formula C54H99N5O32S2 and a molecular weight of 1394.52 g/mol. Its IUPAC name is bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide).

Molecular Properties

• Compound Name: bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)
• PubChem CID: 159444654
• Molecular Formula: C54H99N5O32S2
• Molecular Weight: 1394.52 g/mol
• Exact Mass: 1393.57
• IUPAC Name: bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)
• SMILES: CCOC1OC(CO)C(O)C(O)C1NC(C)=O.CCOC1OC(CO)C(O)C(O)C1NC(C)=O.CCOC1OC(CO)C(O)C(O)C1NC(C)=O.CCOC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O.CCOC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O
• InChI: InChI=1S/2C12H21NO7S.3C10H19NO6/c2*1-3-18-12-9(13-6(2)15)11(20-8(16)5-21)10(17)7(4-14)19-12;3*1-3-16-10-7(11-5(2)13)9(15)8(14)6(4-12)17-10/h2*7,9-12,14,17,21H,3-5H2,1-2H3,(H,13,15);3*6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)
• InChIKey: LSPPBMAQVZUIRY-UHFFFAOYSA-N
• XLogP: -9.21
• TPSA: 553.39 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.52
LogP ≤ 5	-9.21
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)?

The IUPAC name of bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide) (CID 159444654) is bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide).

What is the SMILES notation for bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)?

The canonical SMILES for bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide) is CCOC1OC(CO)C(O)C(O)C1NC(C)=O.CCOC1OC(CO)C(O)C(O)C1NC(C)=O.CCOC1OC(CO)C(O)C(O)C1NC(C)=O.CCOC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O.CCOC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O.

What is the InChIKey of bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)?

The InChIKey is LSPPBMAQVZUIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H21NO7S.3C10H19NO6/c2*1-3-18-12-9(13-6(2)15)11(20-8(16)5-21)10(17)7(4-14)19-12;3*1-3-16-10-7(11-5(2)13)9(15)8(14)6(4-12)17-10/h2*7,9-12,14,17,21H,3-5H2,1-2H3,(H,13,15);3*6-10,12,14-15H,3-4H2,1-2H3,(H,11,13).

What are the key properties of bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide)?

bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide) has a molecular weight of 1394.52 g/mol, XLogP of -9.21, 24 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis([3-acetamido-2-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-sulfanylacetate);tris(N-[2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide) is sourced from PubChem (CID 159444654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).