Deoxytifruticin HM-2, acetyl

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Basic information

CAS: 56377-64-1
Standard SMILES: C=C1C(=O)OC2/C=C(\C)C(OC(C)=O)/C=C\C(C)(O)CC(OC(=O)/C(C)=C/C)C12
InChIKey: ZEOMKAKQYBAFHV-QTDYAMHJSA-N
Molecular formula: C22H28O7
Average molar mass: 404.5 g/mol
Monoisotopic mass: 404.18350323

Names & identifiers

Preferred name: Deoxytifruticin HM-2, acetyl
IUPAC: [(7Z,10E)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-4,5,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate

Names & synonyms

56377-64-1AC1NZNIJDTXSID90421543DEOXYTIFRUTICIN HM-2, ACETYLNSC329689NSC-329689(7Z,10E)-9-(Acetyloxy)-6-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,6,9,11a-octahydrocyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

Database identifiers

CAS: 56377-64-1
PubChem CID: 5968359
DTXSID: DTXSID90421543

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 99.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 29
Formal charge: 0
Complexity: 804

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Compound notes

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