[2-Acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate

HCID 3977401

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Basic information

CAS: 13190-62-0
Standard SMILES: CCSC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1NC(C)=S
InChIKey: YJKFHLWIRBGTBA-UHFFFAOYSA-N
Molecular formula: C16H25NO7S2
Average molar mass: 407.5 g/mol
Monoisotopic mass: 407.10724448

Names & identifiers

Preferred name: [2-Acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate
IUPAC: [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate

Names & synonyms

MLS002703921NSC10649613190-62-0CHEMBL2141383DTXSID90398347NSC-106496SMR001570633Ethyl 3,5,6-tri-O-acetyl-2-deoxy-2-ethanethioamido-1-thiohexofuranosideEthyl 3,5,6-tri-O-acetyl-2-deoxy-2-(ethanethioylamino)-1-thiohexofuranoside[2-acetoxy-2-[3-acetoxy-4-(ethanethioylamino)-5-ethylsulfanyl-tetrahydrofuran-2-yl]ethyl] acetate

Database identifiers

CAS: 13190-62-0
PubChem CID: 3977401
DTXSID: DTXSID90398347
ChEMBL: CHEMBL2141383

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 158 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 11
Heavy atoms: 26
Formal charge: 0
Complexity: 543

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