5-Hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone

5-Hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone

Common Name: 5-Hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C28H28O9/c1-23-11-18-25(3)28-20(23)27(22(32)37-28,34-12-16(23)19(30)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)21(31)36-25/h4-8,14-16,18,20,33H,9-12H2,1-3H3/t14-,15+,16+,18+,20+,23+,24-,25-,26+,27+,28-/m0/s1

InChIKey: InChIKey=KUSIVZBQAMNZCO-OBWMXENFSA-N

Formula: C28H28O9

Molecular Weight: 508.517591

Exact Mass: 508.173332

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Sunayama, R., Kuroyanagi, M., Umehara, K., Ueno, A. Phytochemistry (1993) 34, 529-33

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) 204.6
2 (CH) 124
3 (CH) 140.5
4 (CH) 116.9
5 (C) 152.4
6 (CH) 126.6
7 (CH) 130.5
8 (CH) 47.2
9 (CH) 35.5
10 (C) 51
11 (CH2) 23.2
12 (CH2) 28.7
13 (C) 78.6
14 (C) 82.1
15 (C) 170.9
16 (CH) 47
17 (C) 82.7
18 (C) 172.9
19 (CH3) 22.7
20 (C) 81.8
21 (CH3) 21.3
22 (CH) 76.2
23 (CH2) 29.5
24 (C) 28.5
25 (CH) 40.3
26 (C) 170.4
27 (CH2) 60.8
28 (CH3) 29.3