(1a'S,2'S,3R,4R,5a'R,5b'S,7a'S,8'R,9'S,12a'S,12b'S,13a'R)-8',9'-Dihydroxy-3,4,5a',7a',8'-pentamethyl-5,5'-dioxo-2',4,5,5',5a',5b',6',7',7a',7b',8',9',11a',12',12a',12b',13',13a'-octadecahydro-3H-spiro [furan-2,10'-oxireno[4',4a']naphtho[2',1':4,5]indeno[2,1-b]pyran]-2'-yl acetate

(1a'S,2'S,3R,4R,5a'R,5b'S,7a'S,8'R,9'S,12a'S,12b'S,13a'R)-8',9'-Dihydroxy-3,4,5a',7a',8'-pentamethyl-5,5'-dioxo-2',4,5,5',5a',5b',6',7',7a',7b',8',9',11a',12',12a',12b',13',13a'-octadecahydro-3H-spiro [furan-2,10'-oxireno[4',4a']naphtho[2',1':4,5]indeno[2,1-b]pyran]-2'-yl acetate

Common Name: (1a'S,2'S,3R,4R,5a'R,5b'S,7a'S,8'R,9'S,12a'S,12b'S,13a'R)-8',9'-Dihydroxy-3,4,5a',7a',8'-pentamethyl-5,5'-dioxo-2',4,5,5',5a',5b',6',7',7a',7b',8',9',11a',12',12a',12b',13',13a'-octadecahydro-3H-spiro [furan-2,10'-oxireno[4',4a']naphtho[2',1':4,5]indeno[2,1-b]pyran]-2'-yl acetate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C30H40O9/c1-13-14(2)30(39-24(13)33)25(34)28(6,35)23-19(37-30)12-18-16-11-22-29(38-22)21(36-15(3)31)8-7-20(32)27(29,5)17(16)9-10-26(18,23)4/h7-8,13-14,16-19,21-23,25,34-35H,9-12H2,1-6H3/t13-,14-,16-,17+,18+,19?,21+,22-,23+,25+,26+,27+,28-,29-,30?/m1/s1

InChIKey: InChIKey=WJTUXQNGJHLWEE-XQEQMOOTSA-N

Formula: C30H40O9

Molecular Weight: 544.634351

Exact Mass: 544.267233

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Su, B.N., Misico, R., Park, E.J., Santarsiero, B.D., Mesecar, A.D., Fong, H.H.S., Pezzuto, J.M., Kinghorn, A.D. Tetrahedron (2002) 58, 3453-66

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) 201.1
2 (CH) 134
3 (CH) 139.8
4 (CH) 72.2
5 (C) 61.1
6 (CH) 60.1
7 (CH2) 31
8 (CH) 28.9
9 (CH) 44.3
10 (C) 48.3
11 (CH2) 20.6
12 (CH2) 39.5
13 (C) 42.8
14 (CH) 54.4
15 (CH2) 33.6
16 (CH) 75.1
17 (CH) 62.4
18 (CH3) 14.9
19 (CH3) 15.6
20 (C) 75.1
21 (CH3) 27
22 (CH) 71.8
23 (C) 107.6
24 (CH) 49.3
25 (CH) 42.4
26 (C) 177.6
27 (CH3) 13.9
28 (CH3) 12.2
4a (C) 170.1
4b (CH3) 20.8