Vitas-M small molecule compound
(3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl hexanoate
Catalog ID
STL540715
SMILES CCCCCC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C21H28O5 MW 360.45 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H28O5/c1-5-6-7-8-16(23)25-15-10-12(3)17-14(22)9-11(2)18(17)20-19(15)13(4)21(24)26-20/h9,13,15,18-20H,5-8,10H2,1-4H3/t13-,15-,18-,19+,20+/m0/s1InChIKey
SXRCHGAIVHKOIV-IRYBIPSUSA-NSynonyms
956338-31-1((3~(S)3~(a)~(R)4~(S)9~(a)~(S)9~(b)~(R))369trimethyl27dioxo33~(a)459~(a)9~(b)hexahydroazuleno(45b)furan4yl)hexanoate
(3aR4S9aS9bR)369trimethyl27dioxo233a4579a9boctahydroazuleno(45b)furan4ylhexanoate
(3S3aR4S9aS9bR)369trimethyl27dioxo233a4579a9boctahydroazuleno(45b)furan4ylhexanoate
11875623
956338311
CCCCCC(=O)O(C@H)1CC(=C2(C@@H)((C@@H)3(C@@H)1(C@H)(C)C(=O)O3)C(=CC2=O)C)C
InChI=1SC21H28O5c1567816(23)25151012(3)1714(22)911(2)18(17)2019(15)13(4)21(24)2620h913151820H5810H214H3t13151819+20+m0s1
MFCD05670900
ZINC000004073148
ZINC4073148
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