Hydroxybersamagenin 1,5-orthoacetate

HCID 317841

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Basic information

CAS: 35609-28-0
Standard SMILES: CC12OC3CC(O1)C1(C)C4CCC5(C)C(c6ccc(=O)oc6)C(O)CC5(O)C4CCC1(C3)O2
InChIKey: OBJNGSFPVMJDQZ-UHFFFAOYSA-N
Molecular formula: C26H34O7
Average molar mass: 458.5 g/mol
Monoisotopic mass: 458.23045342

Names & identifiers

Preferred name: Hydroxybersamagenin 1,5-orthoacetate
IUPAC: 5-(5,7-dihydroxy-9,13,16-trimethyl-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-8-yl)pyran-2-one

Names & synonyms

NSC25169535609-28-0HYDROXYBERSAMAGENIN 1,5-ORTHOACETATEDTXSID60312237NSC-2516955-(5,7-Dihydroxy-9,13,16-trimethyl-15,17,20-trioxahexacyclo[14.3.1.1~14,18~.0~1,13~.0~4,12~.0~5,9~]henicosan-8-yl)-2H-pyran-2-one

Database identifiers

CAS: 35609-28-0
PubChem CID: 317841
DTXSID: DTXSID60312237

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 94.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 33
Formal charge: 0
Complexity: 991

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