3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-1.9328 -2.6340 -0.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9276 0.2012 -1.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 0.4710 0.8131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1808 -0.8372 0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6989 -0.7259 0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2562 0.4151 -0.2029 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0260 -0.0208 0.5881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0924 1.5233 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 0.6229 0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5815 -1.8913 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 1.7282 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 -1.4184 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 -2.0531 0.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1386 0.8881 1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3793 0.9905 2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5433 -0.7233 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3720 1.4369 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 -1.8968 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0907 1.3932 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0500 -0.6958 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8977 1.4982 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5146 0.2375 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5076 0.1001 -1.2358 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0246 2.2695 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7664 -0.0980 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 -0.7367 -0.9125 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3440 0.0720 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2829 -1.0071 -2.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6862 -0.6270 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4198 1.5174 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 -1.0775 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9087 -0.4794 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 0.0677 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1345 -0.1648 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 1.2189 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 2.5026 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4710 -2.8916 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 -1.9373 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6454 2.2502 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7265 2.4098 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4561 -1.3918 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6553 -2.1171 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 -2.7599 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 1.0245 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 1.1377 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7872 0.3033 3.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 1.9580 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 0.9942 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 2.4641 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 -2.8180 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1596 1.4495 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6068 0.9193 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 2.4290 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 -1.7084 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4828 -0.2713 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 2.0915 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2120 2.0289 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2755 0.9343 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6244 -0.6720 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2350 -0.4302 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 2.8089 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2896 2.8981 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 2.2129 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -3.5011 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0194 -0.8135 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 0.8032 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -1.7158 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1774 0.6852 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2262 0.1054 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1864 -1.5796 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3074 -0.0781 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -1.5983 -2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6465 -1.6744 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4822 -0.1382 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9766 -0.5941 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2555 2.0425 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5763 1.5634 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5112 2.0779 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 64 1 0 0 0 0
2 23 1 0 0 0 0
2 68 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 6 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 33 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 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 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 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,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
4.2 InChI
InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-26,29-30H,7-15H2,1-6H3/t18-,19-,21+,22-,23+,24+,25-,26+,27+,28-/m1/s1
4.3 InChIKey
QZTNWQQTEVRSMC-COONVOOFSA-N
4.4 Canonical SMILES
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
4.5 Isomeric SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)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)
