[(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate

C20H31NO11 — CID 23821654

IUPAC[(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)C(=O)OC)[C@@H]1NC(C)=O
InChIInChI=1S/C20H31NO11/c1-7-8-15(25)32-20-16(21-11(3)22)18(29-10(2)19(26)27-6)17(30-13(5)24)14(31-20)9-28-12(4)23/h10,14,16-18,20H,7-9H2,1-6H3,(H,21,22)/t10?,14-,16-,17-,18-,20-/m0/s1
InChIKeyWYJJNTDGFAGBRH-ZZSGMBRZSA-N
MW461.46 g/mol
LogP0.00
Rot. Bonds10

About [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate

[(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate (PubChem CID 23821654) has the molecular formula C20H31NO11 and a molecular weight of 461.46 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate
PubChem CID23821654
Molecular FormulaC20H31NO11
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC Name[(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)C(=O)OC)[C@@H]1NC(C)=O
InChIInChI=1S/C20H31NO11/c1-7-8-15(25)32-20-16(21-11(3)22)18(29-10(2)19(26)27-6)17(30-13(5)24)14(31-20)9-28-12(4)23/h10,14,16-18,20H,7-9H2,1-6H3,(H,21,22)/t10?,14-,16-,17-,18-,20-/m0/s1
InChIKeyWYJJNTDGFAGBRH-ZZSGMBRZSA-N
XLogP0.00
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate with MolForge

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Related Compounds

[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid
CID 3550023
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(1-amino-1-oxopentan-2-yl)oxyoxan-2-yl]methyl acetate
CID 142489210
3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 59716228

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate?
The IUPAC name of [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate (CID 23821654) is [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate is CCCC(=O)O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)C(=O)OC)[C@@H]1NC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate?
The InChIKey is WYJJNTDGFAGBRH-ZZSGMBRZSA-N. The full InChI is InChI=1S/C20H31NO11/c1-7-8-15(25)32-20-16(21-11(3)22)18(29-10(2)19(26)27-6)17(30-13(5)24)14(31-20)9-28-12(4)23/h10,14,16-18,20H,7-9H2,1-6H3,(H,21,22)/t10?,14-,16-,17-,18-,20-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate?
[(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate has a molecular weight of 461.46 g/mol, XLogP of 0.00, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate is sourced from PubChem (CID 23821654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).