3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-0.1231 0.8177 1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 -2.3382 -1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3574 3.1513 -1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 -1.4049 -1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 1.4575 0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3671 -2.3057 2.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -0.7093 -0.5028 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0503 -0.5359 0.8379 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1741 -0.5053 -0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1664 0.1607 -0.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6715 -0.2062 -0.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2179 0.3630 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -0.7176 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 -1.4179 1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 -1.2400 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 0.2389 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 -0.4651 0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2671 -0.9566 -0.9923 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5234 -2.1195 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 0.9366 -1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 -1.5110 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 0.8059 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 -1.4836 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 -1.5107 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6165 2.1987 -0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6853 -0.8752 -0.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3741 1.8953 0.6125 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1583 -0.1927 -2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 0.5417 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5693 0.5581 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0363 1.9565 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9497 2.9893 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2026 2.4240 2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3247 0.5653 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1458 1.1734 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 1.3706 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 0.2912 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 -1.1207 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 -2.4747 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -0.6406 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 1.0999 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7035 -2.2250 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -0.6446 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 -0.8861 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -2.9270 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 -2.1794 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 -2.3710 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8451 1.1993 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3667 0.5802 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8043 -2.1161 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 1.1919 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 0.5451 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8154 -1.8385 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -2.3061 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 -1.2945 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6580 2.6681 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 0.8935 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 -1.5261 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 2.8097 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 -0.6178 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0895 -0.2815 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9841 0.8777 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 -2.8934 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0915 1.1811 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 0.9478 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8513 3.3380 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4136 -1.7057 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1575 1.2825 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6486 -0.1407 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 0.2062 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0828 1.8745 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4231 3.9272 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9156 3.2233 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4713 2.6351 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6340 3.3380 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1683 2.6538 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1913 1.6684 3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 57 1 0 0 0 0
2 18 1 0 0 0 0
2 63 1 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 26 1 0 0 0 0
4 67 1 0 0 0 0
5 27 1 0 0 0 0
5 68 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChI
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
4.3 InChIKey
PJYYBCXMCWDUAZ-JJJZTNILSA-N
4.4 Canonical SMILES
CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
4.5 Isomeric SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
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)
