3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-1.8265 -2.8319 1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0888 0.4644 -2.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3860 0.6906 0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0169 0.6664 -2.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7291 0.5844 0.7562 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0379 -0.7720 0.3670 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2238 0.1867 0.7574 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7603 -1.7252 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4752 -0.6023 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3334 1.6425 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 0.7920 0.0626 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2163 -1.2129 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 0.5712 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 -0.5861 -0.2098 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1994 1.7837 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 1.1483 1.4332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3287 1.1074 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3404 -1.2863 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8385 -0.5846 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 -1.6112 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -1.7640 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 1.7669 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 1.4097 1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 0.5716 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5644 1.9102 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2164 0.5729 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 2.5277 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2432 -1.9058 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -0.4703 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1223 0.2594 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5666 -0.2662 -0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1573 -0.5386 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4053 -1.6292 -2.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6519 -0.8695 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5203 0.0812 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 -2.7717 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 -1.6913 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 1.3912 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 2.6366 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 -1.1919 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -1.8912 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8630 -0.9225 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 2.0759 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 2.6257 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9473 1.2696 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 0.4749 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 2.1189 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 1.1585 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -0.6150 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 -1.4342 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -2.2610 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 -2.5978 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1410 -1.3515 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6738 1.4177 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6358 2.7681 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 0.7642 2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3786 2.3637 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9597 1.6319 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 1.2964 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6856 -0.3366 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8073 2.5695 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9972 2.3605 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2802 3.1189 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 2.4703 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 3.1100 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 -2.0450 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 -1.9123 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0716 -2.7805 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7640 -0.5680 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6033 0.4953 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4662 -1.2557 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 -0.4966 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0631 1.1722 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6134 -1.1897 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2772 1.5489 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4080 -2.5766 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3680 -1.3403 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8609 -1.7982 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0508 -1.0216 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2350 -0.0490 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8389 -1.7754 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5775 1.3509 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 26 2 0 0 0 0
3 31 1 0 0 0 0
3 75 1 0 0 0 0
4 32 1 0 0 0 0
4 82 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 27 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 26 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 30 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 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 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
4.2 InChI
InChI=1S/C30H48O4/c1-18(9-10-24(33)27(4,5)34)19-11-16-30(8)25-20(12-15-29(19,30)7)28(6)14-13-23(32)26(2,3)22(28)17-21(25)31/h18-19,22,24,33-34H,9-17H2,1-8H3/t18-,19-,22+,24+,28-,29-,30+/m1/s1
4.3 InChIKey
LVGCWXNRZNCAJG-AMKDLFIQSA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
4.5 Isomeric SMILES
C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)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)
