(2aS,3R,5aR,7aS,7bR,11S,11aS,12aR,13aR,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,7b-dimethyl-5,8-dioxo-1,2,2a,3,6,7,7a,7b,8,11,12a,13,13a,13b-tetradecahydrooxireno[4',4a']naphtho[2 ',1':4,5]indeno[1,7a-c]furan-11-yl acetate

(2aS,3R,5aR,7aS,7bR,11S,11aS,12aR,13aR,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,7b-dimethyl-5,8-dioxo-1,2,2a,3,6,7,7a,7b,8,11,12a,13,13a,13b-tetradecahydrooxireno[4',4a']naphtho[2 ',1':4,5]indeno[1,7a-c]furan-11-yl acetate

Common Name: (2aS,3R,5aR,7aS,7bR,11S,11aS,12aR,13aR,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,7b-dimethyl-5,8-dioxo-1,2,2a,3,6,7,7a,7b,8,11,12a,13,13a,13b-tetradecahydrooxireno[4',4a']naphtho[2 ',1':4,5]indeno[1,7a-c]furan-11-yl acetate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C30H36O8/c1-14-12-23(36-25(33)15(14)2)28(5)20-7-6-19-17-13-24-30(37-24)22(35-16(3)31)9-8-21(32)27(30,4)18(17)10-11-29(19,20)26(34)38-28/h8-9,17-20,22-24H,6-7,10-13H2,1-5H3/t17-,18+,19+,20-,22+,23-,24-,27+,28-,29-,30-/m1/s1

InChIKey: InChIKey=IEABCZXUVAYIAD-OAZABPQTSA-N

Formula: C30H36O8

Molecular Weight: 524.603183

Exact Mass: 524.241018

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Silva, G.L., Burton, G., Oberti, J.C. J Nat Prod (1999) 62, 949-53

Species:

Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)

Carbon NMR Peaks

Position PPM
1 (C) 201.5
2 (CH) 133.7
3 (CH) 140
4 (CH) 72
5 (C) 60.8
6 (CH) 60.1
7 (CH2) 31.5
8 (CH) 27.8
9 (CH) 43.5
10 (C) 48.2
11 (CH2) 21.3
12 (CH2) 35
13 (C) 55.1
14 (CH) 55.9
15 (CH2) 26
16 (CH2) 27.3
17 (CH) 52.3
18 (C) 177.2
19 (CH3) 15.9
20 (C) 83.5
21 (CH3) 23.6
22 (CH) 76.9
23 (CH2) 31.2
24 (C) 147.3
25 (C) 122.6
26 (C) 165
27 (CH3) 12.5
28 (CH3) 20.4
4a (C) 170.1
4b (CH3) 20.8