(3α,5α,7α,13α,17α,20S,21R,23R,24S)-7,24,25,26-Tetrahydroxy-21-methoxy-4,4,8-trimethyl-21,23-epoxycholest-14-en-3-yl 3-methyl-2-butenoate

(3α,5α,7α,13α,17α,20S,21R,23R,24S)-7,24,25,26-Tetrahydroxy-21-methoxy-4,4,8-trimethyl-21,23-epoxycholest-14-en-3-yl 3-methyl-2-butenoate

Common Name: (3α,5α,7α,13α,17α,20S,21R,23R,24S)-7,24,25,26-Tetrahydroxy-21-methoxy-4,4,8-trimethyl-21,23-epoxycholest-14-en-3-yl 3-methyl-2-butenoate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C36H58O8/c1-20(2)16-29(39)44-28-13-15-34(6)25-12-14-33(5)22(21-17-23(43-31(21)42-9)30(40)35(7,41)19-37)10-11-24(33)36(25,8)27(38)18-26(34)32(28,3)4/h11,16,21-23,25-28,30-31,37-38,40-41H,10,12-15,17-19H2,1-9H3/t21-,22-,23+,25+,26-,27+,28+,30-,31+,33-,34+,35?,36-/m0/s1

InChIKey: InChIKey=TXZJJNHNQOUAAI-WGUPKUARSA-N

Formula: C36H58O8

Molecular Weight: 618.842295

Exact Mass: 618.413169

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Mitsui, K., Maejima, M., Saito, H., Fukaya, H., Hitotsuyanagi, Y., Takeya, K. Tetrahedron (2005) 61, 10569-82

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Apotirucallanes; 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) 33.4
2 (CH2) 22.8
3 (CH) 77.1
4 (C) 36.3
5 (CH) 41.7
6 (CH2) 23.6
7 (CH) 72.2
8 (C) 44.5
9 (CH) 41.8
10 (C) 37.6
11 (CH2) 16.3
12 (CH2) 32.8
13 (C) 47
14 (C) 162.5
15 (CH) 119.2
16 (CH2) 34.7
17 (CH) 57.6
18 (CH3) 19.4
19 (CH3) 15.3
20 (CH) 46
21 (CH) 109.8
22 (CH2) 34.7
23 (CH) 75.6
24 (CH) 75.4
25 (C) 74.3
26 (CH2) 67.9
27 (CH3) 20.7
28 (CH3) 27.8
29 (CH3) 21.8
30 (CH3) 27.7
3a (C) 166.5
3b (CH) 117
3c (C) 155.7
3d (CH3) 27.4
3ca (CH3) 20.3
21a (CH3) 55.8