3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-3.4755 -1.6400 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 2.0170 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2833 -1.5165 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 0.7759 0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1592 0.8837 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0920 0.9760 -0.6631 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6569 -0.2169 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2279 -0.2044 -0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5570 0.8637 -0.1741 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8547 -0.3608 0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6425 -0.1455 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8878 -0.1680 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 0.7537 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1050 1.7162 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 0.7167 1.8530 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5650 1.6704 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7081 -1.4131 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3922 -0.4428 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8297 2.3524 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 1.3110 -1.1484 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6857 1.0911 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2326 -1.5527 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8653 -1.5930 -0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0618 1.1409 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 0.5246 -2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 -0.2781 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8423 -0.3677 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2547 -1.8042 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2140 -2.7590 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 -2.3307 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -0.2445 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 1.8754 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 -1.1865 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 -0.1907 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9662 -1.1207 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 -0.0504 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1945 0.7052 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 -1.0470 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -0.1581 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 1.6005 2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 1.3927 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 2.7377 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 0.4929 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 2.6920 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2082 1.1859 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 -2.3450 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 -1.3184 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8393 0.4977 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8029 -0.6057 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.4293 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2336 2.5404 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 3.1842 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 2.3770 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 1.0730 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 1.2224 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 1.9977 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6735 -0.7363 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5018 -2.4658 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6330 -2.5560 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 -1.7038 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7881 1.4862 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1830 1.8154 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3345 -0.5415 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.6005 -3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 0.9418 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8007 2.0293 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7191 -0.6361 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3817 -0.9355 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6584 -1.5732 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8896 0.2741 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5754 0.0317 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2820 -1.7680 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1932 -2.9658 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6649 -3.7202 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7815 -2.3525 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 -2.5091 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7234 -3.2846 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3023 -1.6326 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 60 1 0 0 0 0
2 15 1 0 0 0 0
2 66 1 0 0 0 0
3 23 1 0 0 0 0
3 69 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 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
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
4.2 InChI
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
4.3 InChIKey
YMMFNKXZULYSOQ-RUXQDQFYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C
4.5 Isomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)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)
