17-Bromofestuclavine

HCID 148587

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Basic information

CAS: 52517-34-7
Standard SMILES: CN1C[C@H](CBr)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: NRNPZUVPUBSFMI-NXGPAIQASA-N
Molecular formula: C16H19BrN2
Average molar mass: 319.24 g/mol
Monoisotopic mass: 318.07316

Names & identifiers

Preferred name: 17-Bromofestuclavine
IUPAC: (6aR,9R)-9-(bromomethyl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

Names & synonyms

17-Bromofestuclavine52517-34-7CCRIS 6645UR16772D9U(8-beta)-8-(Bromomethyl)-6-methylergolineErgoline, 8-(bromomethyl)-6-methyl-, (8-beta)-UNII-UR16772D9UDTXSID009669558-(Bromomethyl)-6-methylergoline(10xi)-8beta-(Bromomethyl)-6-methylergolineErgoline, 8-(bromomethyl)-6-methyl-, (8beta)

Database identifiers

CAS: 52517-34-7
PubChem CID: 148587
DTXSID: DTXSID00966955

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 19 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 348

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