Methyl (3α,5α,13α,16α,17α,23R,24E)-3-acetoxy-4,4,17-trimethyl-16,23-epoxycholesta-8,14,24-trien-26-oate

Methyl (3α,5α,13α,16α,17α,23R,24E)-3-acetoxy-4,4,17-trimethyl-16,23-epoxycholesta-8,14,24-trien-26-oate

Common Name: Methyl (3α,5α,13α,16α,17α,23R,24E)-3-acetoxy-4,4,17-trimethyl-16,23-epoxycholesta-8,14,24-trien-26-oate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C33H48O5/c1-19(29(35)36-9)16-22-17-20(2)33(8)28(38-22)18-25-23-10-11-26-30(4,5)27(37-21(3)34)13-14-31(26,6)24(23)12-15-32(25,33)7/h16,18,20,22,26-28H,10-15,17H2,1-9H3/b19-16+/t20-,22+,26+,27-,28-,31-,32-,33-/m1/s1

InChIKey: InChIKey=PCJOGINZIKUMKI-WGDFHNNHSA-N

Formula: C33H48O5

Molecular Weight: 524.732465

Exact Mass: 524.350175

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Vieira L.M., Kijjoa A., Silva A.M., Mondranondra I.O., Kengthong S., Gales L., Damas A.M., Herz W. Phytochemistry (2004) 65, 393-8

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Friedolanostanes; 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 (CH2) 29.91
2 (CH2) 23.09
3 (CH) 77.66
4 (C) 36.71
5 (CH) 45.33
6 (CH2) 17.8
7 (CH2) 26.43
8 (C) 122.65
9 (C) 145.9
10 (C) 37.97
11 (CH2) 22.24
12 (CH2) 29.88
13 (C) 48.07
14 (C) 155.55
15 (CH) 115.63
16 (CH) 89.27
17 (C) 45.87
18 (CH3) 24.69
19 (CH3) 18.85
20 (CH) 39.05
21 (CH3) 16.42
22 (CH2) 36.35
23 (CH) 74.27
24 (CH) 142.11
25 (C) 127.71
26 (C) 168.4
27 (CH3) 13
28 (CH3) 27.55
29 (CH3) 21.74
30 (CH3) 22.47
3a (C) 170.84
3b (CH3) 21.3
26a (CH3) 51.78