(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1-(Benzoyloxy)-2,5,8,8,12-pentamethyl-4-acetoxy-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-3a,9,11-triol

(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1-(Benzoyloxy)-2,5,8,8,12-pentamethyl-4-acetoxy-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-3a,9,11-triol

Common Name: (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1-(Benzoyloxy)-2,5,8,8,12-pentamethyl-4-acetoxy-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-3a,9,11-triol

Synonyms: (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1-(Benzoyloxy)-2,5,8,8,12-pentamethyl-4-acetoxy-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-3a,9,11-triol

CAS Registry Number:

InChI: InChI=1S/C29H40O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(36-27(33)21-10-8-7-9-11-21)19(3)16-29(22,34)26(17)35-20(4)30/h7-14,17,19,22-26,31-32,34H,15-16H2,1-6H3/b13-12+,18-14+/t17-,19-,22-,23+,24+,25-,26-,29+/m0/s1

InChIKey: InChIKey=ZUNZFMCDLSCUGC-AJKKUMOQSA-N

Formula: C29H40O7

Molecular Weight: 500.624806

Exact Mass: 500.277404

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Lu, Z.Q., Guan, S.H., Li, X.N., Chen, G.T., Zhang, J.Q., Huang, H.L., Liu, X., Guo, D.A. J Nat Prod (2008) 71, 873-6

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) 45.4
2 (CH) 36.7
3 (CH) 81.2
4 (CH) 48
5 (CH) 117.9
6 (C) 139.3
7 (CH) 72.3
8 (CH2) 36.3
9 (CH) 72.5
10 (C) 39.7
11 (CH) 140.5
12 (CH) 127.6
13 (CH) 39.7
14 (CH) 80.7
15 (C) 83.9
16 (CH3) 13.5
17 (CH3) 16.2
18 (CH3) 18.7
19 (CH3) 22.7
20 (CH3) 18.9
3a (C) 168.1
3b (C) 130
3c (CH) 129.4
3d (CH) 128.4
3e (CH) 132.9
3f (CH) 128.4
3g (CH) 129.4
14a (C) 171
14b (CH3) 20.8