3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-0.2794 -1.7885 -1.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 2.1856 -1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 -1.1225 -2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3228 -1.2739 0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1723 0.6034 1.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 -0.0402 0.1426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0962 1.0363 -0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2038 1.0543 0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8919 -0.3482 0.3760 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2377 -0.4027 1.1983 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2720 0.2816 -0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4529 -1.4312 -0.0169 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9082 -1.5103 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1863 0.7442 0.7141 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9361 2.3114 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1479 2.1945 0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3318 1.8265 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5060 2.1273 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9806 -1.7629 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 0.1366 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 -0.3623 -0.4955 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7991 0.4706 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9740 -0.2382 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 -2.0069 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4945 -0.8851 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7578 0.4315 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 -1.8324 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1404 -0.1871 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5252 -0.2114 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 0.8053 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 1.2449 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1473 -0.4846 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9899 -0.0110 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 -2.2016 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3782 -2.4623 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7257 -1.5425 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 0.7931 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 2.8062 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 3.0334 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 3.1554 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5913 2.2117 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0477 2.2309 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 2.8738 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3667 2.4150 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 -2.6011 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8207 -1.7930 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -0.6961 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 0.1523 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 1.0608 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 -0.3383 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 0.5134 -1.4683 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5220 1.2584 -0.9248 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9190 -0.1946 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 -1.0845 3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 0.6727 2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7414 -2.1110 -1.0864 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0842 -2.9629 -0.3693 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3746 -0.8924 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 -2.6844 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5799 0.4995 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8111 1.4562 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 2.9388 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 -1.9287 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -2.4234 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5524 -2.3260 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5450 -0.3988 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2001 -1.1923 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8932 0.4196 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5728 -1.2986 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 59 1 0 0 0 0
2 16 1 0 0 0 0
2 62 1 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 29 1 0 0 0 0
4 69 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
M ISO 4 51 2 52 2 56 2 57 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2
4.3 InChIKey
BHQCQFFYRZLCQQ-YFEOEUIKSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
4.5 Isomeric SMILES
[2H]C1(C[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C)[2H]
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)
