tris([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)

C66H120N6O39S3 — CID 159990360

IUPACtris([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)
SMILESCCOC1OC(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.CCOC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O
InChIInChI=1S/3C12H21NO7S.3C10H19NO6/c3*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/h3*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)
InChIKeyOGWIFYGGCBPAQR-UHFFFAOYSA-N
MW1717.89 g/mol
LogP-10.76
Rot. Bonds30

About tris([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)

tris([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 159990360) has the molecular formula C66H120N6O39S3 and a molecular weight of 1717.89 g/mol. Its IUPAC name is tris([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 Nametris([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 CID159990360
Molecular FormulaC66H120N6O39S3
Molecular Weight1717.89 g/mol
Exact Mass1716.68
IUPAC Nametris([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)
SMILESCCOC1OC(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.CCOC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O
InChIInChI=1S/3C12H21NO7S.3C10H19NO6/c3*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/h3*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)
InChIKeyOGWIFYGGCBPAQR-UHFFFAOYSA-N
XLogP-10.76
TPSA667.71 Ų
H-Bond Donors24
H-Bond Acceptors42
Rotatable Bonds30
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.89
LogP ≤ 5-10.76
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propyloxan-4-yl] 2-sulfanylacetate
CID 58183812
[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate
CID 67370595
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 129107592
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2R,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71728408
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078

Frequently Asked Questions

What is the IUPAC name of tris([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 tris([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 159990360) is tris([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 tris([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 tris([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.CCOC1OC(CO)C(O)C(OC(=O)CS)C1NC(C)=O.
What is the InChIKey of tris([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 OGWIFYGGCBPAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H21NO7S.3C10H19NO6/c3*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/h3*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 tris([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)?
tris([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 1717.89 g/mol, XLogP of -10.76, 30 rotatable bonds, 24 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tris([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 159990360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).