3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
1.8483 1.2417 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 1.0020 -1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0459 0.5901 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 -2.1000 -2.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 -0.5722 -0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 1.6617 -0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 0.4659 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4296 0.4718 -0.5462 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6070 -0.9536 0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4084 -0.4849 0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8411 -0.4822 -0.4641 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3944 0.9781 -0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8238 -0.6957 1.1780 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5886 -1.8648 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 -1.8929 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1391 1.1019 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 1.9000 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 1.9334 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3548 0.4427 2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -1.3637 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 -1.6359 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 1.5411 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2268 -0.7975 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 0.6256 1.5890 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7485 -1.1056 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1132 -0.3205 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1243 -1.3351 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 0.9002 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8294 0.7486 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 0.1316 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 -0.1080 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -1.5815 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4605 -1.5471 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 -2.8894 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 -2.3767 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -2.5325 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 0.9244 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 2.1862 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3380 2.5430 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 2.3438 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7737 2.9606 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3014 1.6967 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 1.1784 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 0.0164 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 -2.3849 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7838 -1.4882 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 -1.7765 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -1.0574 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -2.6258 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 2.5033 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 1.7285 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 -1.4483 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 -0.8211 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9143 1.0301 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 0.9231 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -0.6124 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8012 0.1028 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 -1.8491 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7644 -2.0700 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0242 1.8502 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9357 0.3585 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 55 1 0 0 0 0
2 12 1 0 0 0 0
2 57 1 0 0 0 0
3 24 1 0 0 0 0
3 61 1 0 0 0 0
4 25 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
4.2 InChI
InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
4.3 InChIKey
ODJLBQGVINUMMR-HZXDTFASSA-N
4.4 Canonical SMILES
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
