(1S,2S,3aR,5S,5aR,8aR,9S,10R,11R,11aR)-10-(Acetoxymethyl)-3a,5,8a,9,10-pentahydroxy-2,5,7,7-tetramethyl-11-{[(2Z)-2-methyl-2-butenoyl]oxy}-4,8-dioxotetradecahydro-1H-dicyclopenta[a,e][9]annulen-1-yl b enzoate

(1S,2S,3aR,5S,5aR,8aR,9S,10R,11R,11aR)-10-(Acetoxymethyl)-3a,5,8a,9,10-pentahydroxy-2,5,7,7-tetramethyl-11-{[(2Z)-2-methyl-2-butenoyl]oxy}-4,8-dioxotetradecahydro-1H-dicyclopenta[a,e][9]annulen-1-yl b enzoate

Common Name: (1S,2S,3aR,5S,5aR,8aR,9S,10R,11R,11aR)-10-(Acetoxymethyl)-3a,5,8a,9,10-pentahydroxy-2,5,7,7-tetramethyl-11-{[(2Z)-2-methyl-2-butenoyl]oxy}-4,8-dioxotetradecahydro-1H-dicyclopenta[a,e][9]annulen-1-yl b enzoate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C34H44O13/c1-8-17(2)25(36)47-24-22-23(46-26(37)20-12-10-9-11-13-20)18(3)14-32(22,42)28(39)31(7,41)21-15-30(5,6)27(38)34(21,44)29(40)33(24,43)16-45-19(4)35/h8-13,18,21-24,29,40-44H,14-16H2,1-7H3/b17-8-/t18-,21+,22+,23-,24+,29-,31-,32+,33-,34-/m0/s1

InChIKey: InChIKey=APZGCFXAJAQEIM-JHOHLLFJSA-N

Formula: C34H44O13

Molecular Weight: 660.706678

Exact Mass: 660.278191

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Barile, E., Lanzotti, V. Org Lett (2007) 9, 3603-6

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Presegetanes; 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) 53.79
2 (CH) 38.93
3 (CH) 77.96
4 (CH) 61.63
5 (CH) 63.9
6 (C) 87.93
7 (CH) 63.9
8 (C) 76.17
9 (C) 212.66
10 (C) 44.11
11 (CH2) 34.53
12 (CH) 48.84
13 (C) 82.09
14 (C) 220
15 (C) 83.9
16 (CH3) 13.66
17 (CH2) 65.22
18 (CH3) 26.26
19 (CH3) 27.21
20 (CH3) 23.62
3a (C) 165.3
3b (C) 129.72
3c (CH) 129.66
3d (CH) 128.42
3e (CH) 133.1
3f (CH) 128.42
3g (CH) 129.66
5a (C) 172.71
5b (C) 128.4
5c (CH) 137.86
5d (CH3) 15.64
5ba (CH3) 20.47
17a (C) 173.88
17b (CH3) 20.55