raucaffrinoline

Chemical Formula:

C₂₁H₂₄N₂O₃

Molecular Weight:

352.432 Daltons

Monoisotopic Mass:

352.1786926471 Daltons

SMILES:

CC4([CH](CO)[CH]3(C5(C(OC(=O)C)C26(C1(C(=CC=CC=1)N=C2[CH](C3)N4[CH]5C6)))))

InChI:

1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12+,13-,16-,17-,18?,20+,21?/m0/s1

InChIKey:

XIMPCXFLDSKALH-GIELRJASSA-N

Synonyms

(17R,20α,21β)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18-norajmalan-17-yl acetate

Databases

MetaCyc: CPDMETA-13652

ChEBI: 63167

PubChem (CID): 90659323 135398114

Seed: cpd21170

MetaNetX: MNXM5289

KEGG: C19931