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3-EPI-CYASTERONE 22-ACETATE

Year of first isolation: 1996
Formula:C31H46O9
Molecular weight:562
Occurence in plants:
Ajuga [Lamiaceae (alt. Labiatae)] » Images of Ajuga Wikipedia: Ajuga [Lamiaceae (alt. Labiatae)]
Occurence in animals:
 
3-EPI-CYASTERONE 22-ACETATE

STRUCTURE DESCRIPTORS

Canonical SMILESCC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)OC(=O)C
Isomeric SMILES
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C1[C@]2([C@@H](C[C@@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H]1[C@@H](C(=O)O[C@@H]1C)C)OC(=O)C)O)O)C)C » JSMol: View in 3D
IUPAC Name[(2R,3R)-1-[(2R,3S,4S)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2S,3S,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-yl] acetate
CAS-RN 
PubChem CID101355229
InChiKey
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GFPSWBAAJFSDOH-BZGXYPJFSA-N
InChIInChI=1S/C31H46O9/c1-15-18(16(2)39-27(15)36)11-26(40-17(3)32)30(6,37)25-8-10-31(38)20-12-22(33)21-13-23(34)24(35)14-28(21,4)19(20)7-9-29(25,31)5/h12,15-16,18-19,21,23-26,34-35,37-38H,7-11,13-14H2,1-6H3/t15-,16+,18-,19-,21-,23-,24-,25-,26+,28+,29+,30+,31+/m0/s1

MASS SPECTRUM

CI-MS (NH3) m/z 
EI-MS m/z (relative intensity %) 
HR-MS 

CARBON NMR

PROTON NMR

C5D5N
0143.1
0275.2
0371.8
0433.1
0557.1
06201.7
07121.7
08165.6
0935.2
1039.0
1121.0
1231.8*
1348.2
1484.0
1531.9*
1621.5
1750.2
1817.9
1923.9
2076.1
2121.2
2276.9
2333.7
2448.1
2542.7
26178.7
2715.6
2879.3
2919.0
Acetate21.7, 170.9
C5D5N
01-Ha 
01-He 
02-Ha4.22
03-Ha3.85
04-Ha 
04-He 
05-H 
07-H6.24
09-H3.70
11-Ha 
11-He 
12-Ha 
12-He 
15-Ha 
15-Hb 
16-Ha 
16-Hb 
17-H2.82
18-Me1.17
19-Me1.03
21-Me1.56
22-H5.47
23-Ha 
23-Hb 
24-H 
25-H2.29
27-Me1.44
28-H3.98
29-Me1.32
CH3CCO-2.05

PHYSICAL PROPERTIES

M.P. 
[α]D20 
IR (KBr) ν max (cm-1) 
UV (EtOH) λ max (log ε) 

CHROMATOGRAPHY

HPTLC 
TLC 
GLC 
HPLC 

BIOLOGICAL ACTIVITIES

 

REFERENCES

 

see Important notice
© Université Pierre & Marie Curie, Paris 6, France
© Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Prague, Czech Republic
© Institut National de la Recherche Agronomique, Versailles, France
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