Molecule

(1R,3R,5S,6S,7R)-7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

AlkaPlorer ID: AK009502

Synonym: None

IUPAC Name: [(1S,3R,5R,6R,7S)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate

Structure

SMILES: C/C=C(\C)C(=O)O[C@@H]1C[C@@H]2[C@@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@H](C1)N2C

InChI: InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m1/s1

InChIKey: FRQMNJFBOJQRAQ-LPZDQORVSA-N

Reference

The alkaloids of the genus Datura, section brugmansia. Part V. Alkaloids of D. sanguinea R. and P. and related esters of tropane-3α,6β,7β-triol

PubChem CID: 129644121

LOTUS: LTS0061401

SuperNatural Ⅲ: SN0093726-07

NPASS: NPC280896

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Sanicula europaea	Sanicula	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Datura inoxia	Datura	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bazzania trilobata	Bazzania	Lepidoziaceae	Jungermanniales	Jungermanniopsida	Streptophyta	Viridiplantae	Eukaryota
Terpios hoshinota	Terpios	None	Suberitida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 337.41600000000005

TPSA？: 76.07000000000001

MolLogP？: 1.5797

Number of H-Donors: 1

Number of H-Acceptors: 6

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi