(3S)-3beta,8alpha-Bis(1-hydroxy-1-methylethyl)-7alpha,10aalpha,10bbeta-trimethyl-7-(2-carboxyethyl)-1,2,3,4abeta,4balpha,5,6,6abeta,7,8,9,10,10a,10b,11,12,12a-heptadecahydro-4-oxachrysene-12aalpha-carboxylic acid 12a-methyl ester

(3S)-3beta,8alpha-Bis(1-hydroxy-1-methylethyl)-7alpha,10aalpha,10bbeta-trimethyl-7-(2-carboxyethyl)-1,2,3,4abeta,4balpha,5,6,6abeta,7,8,9,10,10a,10b,11,12,12a-heptadecahydro-4-oxachrysene-12aalpha-carboxylic acid 12a-methyl ester

Common Name: (3S)-3beta,8alpha-Bis(1-hydroxy-1-methylethyl)-7alpha,10aalpha,10bbeta-trimethyl-7-(2-carboxyethyl)-1,2,3,4abeta,4balpha,5,6,6abeta,7,8,9,10,10a,10b,11,12,12a-heptadecahydro-4-oxachrysene-12aalpha-carboxylic acid 12a-methyl ester

Synonyms: (3S)-3beta,8alpha-Bis(1-hydroxy-1-methylethyl)-7alpha,10aalpha,10bbeta-trimethyl-7-(2-carboxyethyl)-1,2,3,4abeta,4balpha,5,6,6abeta,7,8,9,10,10a,10b,11,12,12a-heptadecahydro-4-oxachrysene-12aalpha-carboxylic acid 12a-methyl ester

CAS Registry Number:

InChI: InChI=1S/C31H52O7/c1-26(2,35)20-11-15-30(7)21(28(20,5)14-13-23(32)33)10-9-19-24-31(25(34)37-8,18-17-29(19,30)6)16-12-22(38-24)27(3,4)36/h19-22,24,35-36H,9-18H2,1-8H3,(H,32,33)/t19-,20+,21-,22+,24-,28+,29-,30-,31+/m1/s1

InChIKey: InChIKey=DRHYLVNJSZLPMV-IOXGOOADSA-N

Formula: C31H52O7

Molecular Weight: 536.741567

Exact Mass: 536.371304

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Salim, A.A., Chai, H.B., Rachman, I., Riswan, S., Kardono, L.B.S., Farnsworth, N.R., Carcache-Blanco, E.J., Kinghorn, A.D. Tetrahedron (2007) 63, 7926-34

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Baccharanes; 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) 34.1
2 (CH2) 29.1
3 (C) 178.9
4 (C) 76.4
5 (CH) 51.4
6 (CH2) 20.3
7 (CH2) 32.9
8 (C) 40.5
9 (CH) 42.3
10 (C) 41.3
11 (CH2) 22.4
12 (CH2) 24.1
13 (CH) 38.1
14 (C) 42.6
15 (CH2) 28
16 (CH2) 32.3
17 (C) 47.3
18 (CH) 75.7
19 (CH2) 32.4
20 (CH2) 20.7
21 (CH) 77.8
22 (C) 75
23 (CH3) 34.3
24 (CH3) 27.3
25 (CH3) 20.6
26 (CH3) 15.7
27 (CH3) 15.1
28 (C) 175.6
29 (CH3) 26.9
30 (CH3) 27.1
28a (CH3) 51.6