(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,2,3,3a,5,8,9,10,11,12,13,13a-Dodecahydro-1,3a,9-trihydroxy-10,11,13-tris(isobutyryloxy)-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4-one

(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,2,3,3a,5,8,9,10,11,12,13,13a-Dodecahydro-1,3a,9-trihydroxy-10,11,13-tris(isobutyryloxy)-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4-one

Common Name: (1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,2,3,3a,5,8,9,10,11,12,13,13a-Dodecahydro-1,3a,9-trihydroxy-10,11,13-tris(isobutyryloxy)-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4-one

Synonyms: (1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,2,3,3a,5,8,9,10,11,12,13,13a-Dodecahydro-1,3a,9-trihydroxy-10,11,13-tris(isobutyryloxy)-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4-one

CAS Registry Number:

InChI: InChI=1S/C32H50O10/c1-15(2)28(36)40-23-20(9)24(41-29(37)16(3)4)25(42-30(38)17(5)6)27(35)31(10,11)13-12-18(7)26(34)32(39)14-19(8)22(33)21(23)32/h12-13,15-19,21-25,27,33,35,39H,9,14H2,1-8,10-11H3/b13-12+/t18-,19-,21+,22-,23-,24-,25+,27+,32+/m0/s1

InChIKey: InChIKey=CTIRLELUOAEMHA-PLJXDGIASA-N

Formula: C32H50O10

Molecular Weight: 594.734636

Exact Mass: 594.340398

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Marco, J.A., Sanz-Cervera, J.F., Yuste, A., Jakupovic, J., Jeske, F. Phytochemistry (1998) 47, 1621-30

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Jatrophanes; 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) 45
2 (CH) 38
3 (CH) 75.6
4 (CH) 50.2
5 (CH) 68.6
6 (C) 145.5
7 (CH) 69
8 (CH) 72.2
9 (CH) 81.4
10 (C) 41
11 (CH) 137.8
12 (CH) 128.5
13 (CH) 44.3
14 (C) 212.7
15 (C) 88.5
16 (CH3) 14.9
17 (CH2) 110.6
18 (CH3) 26.7
19 (CH3) 23.3
20 (CH3) 19.9
5a (C) 175.8
5b (CH) 34.1
5c (CH3) 19.2
5ba (CH3) 18.9
7a (C) 175.5
7b (CH) 34.1
7c (CH3) 18.8
7ba (CH3) 18.6
8a (C) 174.7
8b (CH) 34.1
8c (CH3) 18.7
8ba (CH3) 18.7