3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-0.9137 -2.3001 -0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 2.9256 -0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8238 -1.0407 -2.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3916 -1.0431 0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 0.9930 0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 1.0296 -0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0540 -0.0343 0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9473 -0.3759 0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2631 1.0199 0.5042 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3209 -0.4601 1.1130 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2422 0.2811 -0.7309 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2607 0.7035 0.6426 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8900 2.3035 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 -1.5488 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2823 1.8251 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 -1.3772 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 -1.8121 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2568 2.0812 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 2.0791 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5886 -0.3237 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7968 0.4956 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4457 0.0713 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1036 -0.3541 2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 -2.0003 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4675 -0.8624 -0.9724 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6727 0.1316 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 -1.8496 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0475 -0.4864 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6050 -0.0713 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 0.8098 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -0.4666 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 1.2408 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -0.0645 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 0.7209 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 3.0517 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9419 2.7685 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 -1.6762 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 -2.4849 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 2.2401 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5103 2.1828 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4191 -2.6595 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 -1.8696 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2304 2.8543 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 2.3616 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8829 0.0327 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 0.6097 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5232 1.2823 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 0.9978 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0797 -0.7624 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 0.0445 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 0.5488 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -1.2129 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0643 -0.3351 3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0807 -2.9541 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -2.0826 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3904 -0.8935 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 1.2227 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 -0.1364 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1801 -2.2817 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 -2.1917 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4411 -2.2976 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2664 -1.9030 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7530 -0.1288 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0239 -1.5760 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7534 -0.7823 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 62 1 0 0 0 0
4 29 1 0 0 0 0
4 65 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChI
InChI=1S/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1
4.3 InChIKey
MAFJMPFLJJCSTB-FQBQTYDJSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(C4)O)C)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
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)
