3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-8.0612 -0.0437 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 -0.4448 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7283 -0.0037 0.1780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4258 0.8348 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 -0.4180 0.3762 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2669 -1.6013 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7597 -1.7226 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 -0.3576 -0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9074 1.4265 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 0.8568 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 2.0253 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 -0.8977 -0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4634 -0.8044 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7955 -1.5772 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 0.9326 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 2.0879 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 -0.3534 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 2.1152 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6932 -2.3149 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2800 -1.4723 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1826 -0.3203 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 1.0128 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8605 -0.1641 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2452 0.0490 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5078 0.6400 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7468 -0.2465 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 2.0690 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5940 -1.6702 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0377 0.3626 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6264 0.0655 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 -0.4242 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1469 -1.4517 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 -2.5686 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8880 -2.0096 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 -2.5460 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 1.4387 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5771 2.0198 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3276 2.5919 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3777 2.6914 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 -0.9697 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 -0.0561 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 -1.7691 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 -0.8727 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6850 -1.6714 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 -2.5077 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 3.0283 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 0.4062 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6243 -1.3221 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9309 -0.1427 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3089 3.0714 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 -2.8472 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 -2.9140 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 -2.3241 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8117 -2.2881 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4625 -1.5613 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2148 -0.2021 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4284 1.9370 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2149 -0.0685 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 0.7081 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8663 -0.3217 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4470 2.6113 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7330 2.6411 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9004 2.0732 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4933 -2.2632 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4299 -1.6608 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7546 -2.1940 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9506 0.5445 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8884 -0.3087 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2831 1.3088 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 22 2 0 0 0 0
16 18 2 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 2 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1
4.3 InChIKey
OIMXTYUHMBQQJM-HSVWHVBGSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C
4.5 Isomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)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)
