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Cnicin

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Category SARS-CoV
CAS 24394-09-0
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Product Information

Synonyms Cnicin;24394-09-0;Centaurin;C998MWY30L;Cnicine;Cynisin;UNII-C998MWY30L;EINECS 246-221-8;C09362;CNICIN [MI];SCHEMBL1869092;DTXSID90878518;ZTDFZLVUIVPZDU-QGNHJMHWSA-N;AKOS040760342;HY-137984;CS-0143484;Q5137363;(3R)-3,4-DIHYDROXY-2-METHYLENEBUTANOIC ACID (3AR,4S,6E,10Z,11AR)-2,3,3A,4,5,8,9,11A-OCTAHYDRO-10-(HYDROXYMETHYL)-6-METHYL-3-METHYLENE-2-OXOCYCLODECA(B)FURAN-4-YL ESTER;(Z,E)-6.ALPHA.,8.ALPHA.,15-TRIHYDROXYGERMACRA-1(10),4,11(13)-TRIEN-12-OIC ACID 12,6-LACTONE 8-(3,4-DIHYDROXY-2-METHYLENEBUTYRATE);2,3,3a,4,5,8,9,11a-Octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl 3,4-dihydroxy-2-methylenebutyrate;Butanoic acid, 3,4-dihydroxy-2-methylene-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*(R*),6E,10Z,11aR*))-;Germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha,8-alpha,15-trihydroxy-, 12,6-lactone, 8-(3,4-dihydroxy-2-methylenebutyrate);
IUPAC Name [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
Molecular Weight 573.8
Molecular Formula C31H51N5O5
Canonical SMILES CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C
InChI InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1
InChIKey ZTDFZLVUIVPZDU-QGNHJMHWSA-N
Boiling Point 622.3°C at 760 mmHg
Melting Point 142-143°C
Purity 95%
Density 1.27g/cm3
Appearance Solid
Storage -20°C, protect from light
*In solvent : -80°C, 6 months; -20°C, 1 month (protect from light)

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