Molecule

(9R,9aS)-9-[(2R)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-octahydro-1H-pyrrolo[1,2-a]azepin-4-ium-4-olate

AlkaPlorer ID: AK180218

Synonym: None

IUPAC Name: (3R,5S)-5-[(2R)-2-[(4R,9R,9aS)-4-oxido-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-4-ium-9-yl]propyl]-3-methyloxolan-2-one

SMILES: C[C@@H]1C[C@H](C[C@@H](C)[C@H]2CCCC[N@@+]3([O-])CCC[C@@H]23)OC1=O

InChI: InChI=1S/C17H29NO3/c1-12(10-14-11-13(2)17(19)21-14)15-6-3-4-8-18(20)9-5-7-16(15)18/h12-16H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,18-/m1/s1

InChIKey: PIGOWTVLTFOGSR-RPSTWBSGSA-N

PubChem CID: 162812217

LOTUS: LTS0211953

SuperNatural Ⅲ: SN0286173-02

NPASS: NPC193338

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Heliomeris longifolia	Heliomeris	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Myoporum bontioides	Myoporum	Scrophulariaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aspergillus pulvinus	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Helenium radiatum	Helenium	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Duguetia confinis	Duguetia	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 295.423

TPSA？: 49.36

MolLogP？: 3.2413000000000016

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi