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

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

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

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

CAS Registry Number:

InChI: InChI=1S/C39H50O14/c1-20(2)35(45)52-30-22(4)29(51-36(46)27-15-13-12-14-16-27)28-33(49-24(6)41)38(11,53-26(8)43)19-39(28,47)32(44)21(3)17-18-37(9,10)34(50-25(7)42)31(30)48-23(5)40/h12-18,20-21,28-31,33-34,47H,4,19H2,1-3,5-11H3/b18-17+/t21-,28-,29-,30-,31+,33+,34+,38+,39+/m0/s1

InChIKey: InChIKey=WEBKPHPDRNQBSC-SDZAJLLVSA-N

Formula: C39H50O14

Molecular Weight: 742.807407

Exact Mass: 742.320056

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) 50.8
2 (C) 89.1
3 (CH) 77.9
4 (CH) 47.5
5 (CH) 68.8
6 (C) 144.1
7 (CH) 66.9
8 (CH) 70.8
9 (CH) 80.2
10 (C) 40.6
11 (CH) 137.6
12 (CH) 129.5
13 (CH) 44
14 (C) 211.7
15 (C) 87.5
16 (CH3) 20.6
17 (CH2) 112.8
18 (CH3) 26.2
19 (CH3) 23.2
20 (CH3) 19.8
2a (C) 170.2
2b (CH3) 21.2
3a (C) 169.9
3b (CH3) 20.7
5a (C) 165.1
5b (C) 132.9
5c (CH) 129.8
5d (CH) 128.2
5e (CH) 130.2
5f (CH) 128.2
5g (CH) 129.8
7a (C) 175.4
7b (CH) 33.7
7c (CH3) 19.2
7ba (CH3) 18.3
8a (C) 169.5
8b (CH3) 22.3
9a (C) 169.6
9b (CH3) 20.7