(2S,4R,6S,7R,10E,12R,13R)-1,2,3,3abeta,4,5,6,7,9,12,13,13a-Dodecahydro-2alpha,9,9,12-tetramethyl-3alpha-(benzoyloxy)-4,6,7,13-tetraacetoxy-5-methylene-13aalpha-hydroxy-8H-cyclopentacyclododecen-8-one

(2S,4R,6S,7R,10E,12R,13R)-1,2,3,3abeta,4,5,6,7,9,12,13,13a-Dodecahydro-2alpha,9,9,12-tetramethyl-3alpha-(benzoyloxy)-4,6,7,13-tetraacetoxy-5-methylene-13aalpha-hydroxy-8H-cyclopentacyclododecen-8-one

Common Name: (2S,4R,6S,7R,10E,12R,13R)-1,2,3,3abeta,4,5,6,7,9,12,13,13a-Dodecahydro-2alpha,9,9,12-tetramethyl-3alpha-(benzoyloxy)-4,6,7,13-tetraacetoxy-5-methylene-13aalpha-hydroxy-8H-cyclopentacyclododecen-8-one

Synonyms: (2S,4R,6S,7R,10E,12R,13R)-1,2,3,3abeta,4,5,6,7,9,12,13,13a-Dodecahydro-2alpha,9,9,12-tetramethyl-3alpha-(benzoyloxy)-4,6,7,13-tetraacetoxy-5-methylene-13aalpha-hydroxy-8H-cyclopentacyclododecen-8-one

CAS Registry Number:

InChI: InChI=1S/C35H44O12/c1-18-15-16-34(8,9)31(40)30(45-23(6)38)29(44-22(5)37)20(3)28(43-21(4)36)26-27(47-33(41)25-13-11-10-12-14-25)19(2)17-35(26,42)32(18)46-24(7)39/h10-16,18-19,26-30,32,42H,3,17H2,1-2,4-9H3/b16-15+/t18-,19+,26-,27+,28+,29+,30-,32-,35-/m1/s1

InChIKey: InChIKey=RWCCSDWQXFKGJW-LDHUFNJZSA-N

Formula: C35H44O12

Molecular Weight: 656.718009

Exact Mass: 656.283277

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Appendino, G., Jakupovic, S., Tron, G.C., Jakupovic, J., Milon, V., Ballero, M. J Nat Prod (1998) 61, 749-56

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) 50.3
2 (CH) 36.9
3 (CH) 78.8
4 (CH) 46.5
5 (CH) 71
6 (C) 143.5
7 (CH) 67.8
8 (CH) 74.7
9 (C) 206.3
10 (C) 48.3
11 (CH) 135.7
12 (CH) 132.5
13 (CH) 36.1
14 (CH) 80.8
15 (C) 81.4
16 (CH3) 13.7
17 (CH2) 111
18 (CH3) 28.8
19 (CH3) 27.6
20 (CH3) 24.9
3a (C) 165.3
3b (C) 130.2
3c (CH) 129.4
3d (CH) 128.5
3e (CH) 133.2
3f (CH) 128.5
3g (CH) 129.4
5a (C) 169.7
5b (CH3) 20.1
7a (C) 169.5
7b (CH3) 20.7
8a (C) 170.1
8b (CH3) 20.7
14a (C) 170.5
14b (CH3) 20.8