(2aS,3R,5aR,7aS,7bR,11S,11aS,12aR,13aR,13bS)-3-[(2R,4S,5R)-4,5-Dimethyl-6-oxotetrahydro-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']napht ho[2',1':4,5]indeno[1,7a-c]furan-11-yl acetate

(2aS,3R,5aR,7aS,7bR,11S,11aS,12aR,13aR,13bS)-3-[(2R,4S,5R)-4,5-Dimethyl-6-oxotetrahydro-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']napht ho[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,4S,5R)-4,5-Dimethyl-6-oxotetrahydro-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']napht ho[2',1':4,5]indeno[1,7a-c]furan-11-yl acetate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C30H38O8/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/h8-9,14-15,17-20,22-24H,6-7,10-13H2,1-5H3/t14-,15+,17+,18-,19-,20+,22-,23+,24+,27-,28+,29+,30+/m0/s1

InChIKey: InChIKey=DVACOXZKKLKNOU-MLYBQYODSA-N

Formula: C30H38O8

Molecular Weight: 526.619065

Exact Mass: 526.256668

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) 133.8
3 (CH) 140
4 (CH) 72
5 (C) 60.8
6 (CH) 60.1
7 (CH2) 31.5
8 (CH) 27.9
9 (CH) 43.5
10 (C) 48.2
11 (CH2) 21.3
12 (CH2) 35.1
13 (C) 55.1
14 (CH) 55.9
15 (CH2) 25.7
16 (CH2) 27.3
17 (CH) 52.6
18 (C) 177
19 (CH3) 15.8
20 (C) 84.1
21 (CH3) 22.5
22 (CH) 77.8
23 (CH2) 31.3
24 (CH) 30.9
25 (CH) 40.8
26 (C) 174.5
27 (CH3) 14.2
28 (CH3) 21.2
4a (C) 170.2
4b (CH3) 20.8