3-Methylbutyric acid 4-[(E)-3-methyl-5-hydroxy-3-pentenyl]-2beta-hydroxy-3,4aalpha,8,8-tetramethyl-1,2,4a,5,6,7,8,8abeta-octahydronaphthalene-1alpha-yl ester

3-Methylbutyric acid 4-[(E)-3-methyl-5-hydroxy-3-pentenyl]-2beta-hydroxy-3,4aalpha,8,8-tetramethyl-1,2,4a,5,6,7,8,8abeta-octahydronaphthalene-1alpha-yl ester

Common Name: 3-Methylbutyric acid 4-[(E)-3-methyl-5-hydroxy-3-pentenyl]-2beta-hydroxy-3,4aalpha,8,8-tetramethyl-1,2,4a,5,6,7,8,8abeta-octahydronaphthalene-1alpha-yl ester

Synonyms: 3-Methylbutyric acid 4-[(E)-3-methyl-5-hydroxy-3-pentenyl]-2beta-hydroxy-3,4aalpha,8,8-tetramethyl-1,2,4a,5,6,7,8,8abeta-octahydronaphthalene-1alpha-yl ester

CAS Registry Number:

InChI: InChI=1S/C25H42O4/c1-16(2)15-20(27)29-22-21(28)18(4)19(10-9-17(3)11-14-26)25(7)13-8-12-24(5,6)23(22)25/h11,16,21-23,26,28H,8-10,12-15H2,1-7H3/b17-11+/t21-,22+,23-,25+/m0/s1

InChIKey: InChIKey=KLRYQYMRBCEOHD-PKRSCGOWSA-N

Formula: C25H42O4

Molecular Weight: 406.599529

Exact Mass: 406.30831

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Marcos, I.S., Castaneda, L., Basabe, P., Diez, D., Urones, J.G. Tetrahedron (2008) 64, 8815-29

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) 39.3
2 (CH2) 19
3 (CH2) 42.9
4 (C) 33.5
5 (CH) 48
6 (CH) 73.2
7 (CH) 72.6
8 (C) 124.1
9 (C) 145.7
10 (C) 39.5
11 (CH2) 26.8
12 (CH2) 38.9
13 (C) 140.1
14 (CH) 123
15 (CH2) 59.4
16 (CH3) 16.4
17 (CH3) 17.5
18 (CH3) 33.2
19 (CH3) 23.5
20 (CH3) 21.1
6a (C) 172.9
6b (CH2) 44
6c (CH) 25.5
6d (CH3) 22.5
6e (CH3) 22.4