(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: C5D5N

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) 202.8
2 (CH) 135.9
3 (CH) 142
4 (CH) 74.4
5 (C) 63.3
6 (CH) 62
7 (CH2) 32.9
8 (CH) 30.9
9 (CH) 46.2
10 (C) 50.4
11 (CH2) 22.8
12 (CH2) 41.8
13 (C) 44.9
14 (CH) 56
15 (CH2) 35.8
16 (CH) 77.2
17 (CH) 65
18 (CH3) 16.8
19 (CH3) 17.8
20 (C) 75.9
21 (CH3) 28.9
22 (CH) 73.7
23 (C) 110.6
24 (CH) 51.9
25 (CH) 44.9
26 (C) 179.4
27 (CH3) 16.2
28 (CH3) 14
4a (C) 171.6
4b (CH3) 22.2