3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.0968 0.0165 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 -0.4398 1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 -0.5747 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2058 0.9443 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 -0.5151 0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7515 0.7631 0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7155 0.6060 0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9846 -0.0087 0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3331 -0.5539 -0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9809 -1.6611 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 1.8703 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 -1.8582 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0515 1.4355 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 -0.6891 0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6129 -0.9273 2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 1.8594 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1188 -0.8735 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 0.6229 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 -1.8778 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 1.8728 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 -1.9238 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 0.6286 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 -2.2972 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 3.1976 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6280 -0.6245 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 0.5213 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2431 0.4863 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 0.9612 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 0.3647 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 -0.2807 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 -1.4610 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -2.6102 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 2.8462 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3981 1.9590 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -2.2681 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 -2.6172 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 1.5128 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 2.1602 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 -0.8739 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 -1.0990 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0877 -0.1721 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -1.8611 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 2.8025 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 -1.8090 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 -2.8234 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4249 -2.7325 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2153 -2.1074 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3948 1.5389 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 -2.3820 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5620 -2.9369 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1632 -2.6500 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8798 3.3500 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 3.2515 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8828 4.0427 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 -0.5459 -3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4191 1.1006 -3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1824 0.8911 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 26 1 0 0 0 0
2 17 2 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 43 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 24 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 25 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 27 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8S,9S,10R,13S,14S,17R)-17-acetyl-6,13-dimethyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChI
InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1
4.3 InChIKey
IIVBFTNIGYRNQY-YQLZSBIMSA-N
4.4 Canonical SMILES
CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4C1=CC(=O)CC4
4.5 Isomeric SMILES
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@H]4C1=CC(=O)CC4
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)
