(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-13a-Formyl-3a,11a-dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]d ioxin-11-yl acetate

(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-13a-Formyl-3a,11a-dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]d ioxin-11-yl acetate

Common Name: (1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-13a-Formyl-3a,11a-dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]d ioxin-11-yl acetate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1

InChIKey: InChIKey=OXKMZIABKYHLAR-SVDYBJNLSA-N

Formula: C31H42O10

Molecular Weight: 574.660374

Exact Mass: 574.277798

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Warashina, T., Shikata, K., Miyase, T., Fujii, S., Noro, T. Chem Pharm Bull (2008) 56, 1159-63

Species:

Notes: Family : Steroids, Type : nor-Cholanes, Group : Cardenolides; 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) 36.6
2 (CH) 69.4
3 (CH) 72.3
4 (CH2) 32.5
5 (CH) 43.5
6 (CH2) 28
7 (CH2) 28
8 (CH) 42.6
9 (CH) 48.8
10 (C) 53
11 (CH2) 22.2
12 (CH2) 39.3
13 (C) 49.8
14 (C) 84.1
15 (CH2) 33.9
16 (CH2) 27.2
17 (CH) 51.2
18 (CH3) 15.9
19 (CH) 207.8
20 (C) 175.5
21 (CH2) 73.7
22 (CH) 117.9
23 (C) 174.4
1' (CH) 97
2' (C) 91.8
3' (CH) 75.3
4' (CH2) 36.3
5' (CH) 68.1
6' (CH3) 21.3
3'a (C) 170.7
3'b (CH3) 21