15-Acetoxy-4-keto-3-mesyloxy-scirpene

HCID 326255

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Basic information

CAS: 2269-40-1
Standard SMILES: CC(=O)OCC12CCC(C)=CC1OC1C(OS(C)(=O)=O)C(=O)C2(C)C12CO2
InChIKey: XEOJLIWSVHVRCR-UHFFFAOYSA-N
Molecular formula: C18H24O8S
Average molar mass: 400.4 g/mol
Monoisotopic mass: 400.11918889

Names & identifiers

Preferred name: 15-Acetoxy-4-keto-3-mesyloxy-scirpene
IUPAC: (1,5-dimethyl-10-methylsulfonyloxy-11-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate

Names & synonyms

NSC2972762269-40-115-Acetoxy-4-keto-3-mesyloxy-scirpeneDTXSID20315764NSC-297276ANGUIDINE DERIV 15-ACETOXY-4-KETO-3-MESYLOXYSCIRPENE3-[(Methanesulfonyl)oxy]-4-oxo-12,13-epoxytrichothec-9-en-15-yl acetate

Database identifiers

CAS: 2269-40-1
PubChem CID: 326255
DTXSID: DTXSID20315764

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 117 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 27
Formal charge: 0
Complexity: 842

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