(5R,7R,8R,9R,10R,13S,17S)-17-((2S,3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)-2-methoxytetrahydrofuran-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

(5R,7R,8R,9R,10R,13S,17S)-17-((2S,3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)-2-methoxytetrahydrofuran-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

Common Name: (5R,7R,8R,9R,10R,13S,17S)-17-((2S,3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)-2-methoxytetrahydrofuran-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

Synonyms: (5R,7R,8R,9R,10R,13S,17S)-17-((2S,3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)-2-methoxytetrahydrofuran-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

CAS Registry Number:

InChI: InChI=1S/C31H48O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,12,14,17-19,21-22,24-26,33-35H,9,11,13,15-16H2,1-8H3/t17-,18-,19+,21+,22-,24+,25+,26-,29-,30+,31-/m0/s1

InChIKey: InChIKey=XCCPYESNSWQOFT-REAAIDBESA-N

Formula: C31H48O6

Molecular Weight: 516.710399

Exact Mass: 516.345089

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Mulholland, D.A., Monkhe, T.V., Taylor, D.A.H., Rajab, M.S. Phytochemistry (1999) 52, 123-6

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Apotirucallanes; 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 (CH) 158.2
2 (CH) 125.5
3 (C) 205.1
4 (C) 44.8
5 (CH) 45.9
6 (CH2) 24.2
7 (CH) 71.5
8 (C) 44.2
9 (CH) 36.7
10 (C) 40.2
11 (CH2) 16.3
12 (CH2) 34.7
13 (C) 46.9
14 (C) 161.6
15 (CH) 119.6
16 (CH2) 35.8
17 (CH) 57.7
18 (CH3) 27
19 (CH3) 18.9
20 (CH) 44.5
21 (CH) 109.5
22 (CH2) 32.5
23 (CH) 74.6
24 (CH) 77.9
25 (C) 72.3
26 (CH3) 30
27 (CH3) 21.5
28 (CH3) 27.1
29 (CH3) 19.6
30 (CH3) 27.5
21a (CH3) 55.6