3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
103107 0 1 0 0 0 0 0999 V2000
-4.6967 2.4710 2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0081 2.3921 -2.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9189 -4.4103 0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5589 0.5656 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 -1.1736 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9453 -1.2700 -2.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0385 -4.0041 -2.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 -4.7700 0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 -1.7458 2.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 1.7310 0.6689 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6645 2.2172 -0.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8801 1.8677 0.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4843 1.1109 -0.6941 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8344 2.2224 -0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6324 2.6781 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 1.2570 -1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 1.2480 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 2.8141 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7879 -0.4101 -0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6284 1.5379 1.8752 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9136 0.2905 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 3.6645 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 2.9579 -1.2074 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2436 -0.7506 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7973 -1.0228 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 0.1557 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 1.8382 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 -2.1862 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8925 -2.5442 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 -3.0920 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2557 2.8896 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7036 2.3715 -2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1070 -2.8081 2.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2890 -2.1588 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7161 1.5156 -0.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1696 1.5057 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2460 -0.7295 -0.7453 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7127 1.6956 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 -1.6792 -1.9326 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2081 1.6624 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 1.9504 2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8992 -3.1234 -1.4680 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0291 -2.4579 0.6814 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9484 -3.5113 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1497 -2.7630 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 2.9378 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 1.1771 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6437 2.2996 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1165 3.6614 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 1.5312 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 0.2394 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 2.1730 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 0.4556 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 3.8687 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 2.2700 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 -0.9500 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9532 1.6970 2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -0.4709 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 -0.0037 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 0.2034 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 3.9181 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 3.8051 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7177 4.4304 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 4.0238 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 -0.7696 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7959 -0.6028 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 -0.1106 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5594 1.8231 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 -2.8625 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -3.0071 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3057 -3.1967 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 3.6176 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 3.2295 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 1.2874 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 2.5999 -3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 2.8264 -3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1065 2.2792 2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4103 -3.8524 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 -2.2820 3.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0132 -2.7871 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6873 -3.1662 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8232 -1.7280 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5527 -1.5622 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1135 1.2204 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6397 -4.9379 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8552 1.3561 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3053 -0.6735 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9517 -1.6010 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4872 0.8727 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5650 2.6209 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7371 1.4694 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2806 2.8890 3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8714 2.0328 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 1.1395 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 -3.2806 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0867 -2.4029 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 -3.6301 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 -1.3270 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 -2.7610 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9987 -3.7274 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9247 -3.8745 -2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7437 -4.6715 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8999 -1.9512 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 77 1 0 0 0 0
2 27 2 0 0 0 0
3 30 1 0 0 0 0
3 85 1 0 0 0 0
4 35 1 0 0 0 0
4 37 1 0 0 0 0
5 37 1 0 0 0 0
5 43 1 0 0 0 0
6 39 1 0 0 0 0
6 98 1 0 0 0 0
7 42 1 0 0 0 0
7101 1 0 0 0 0
8 44 1 0 0 0 0
8102 1 0 0 0 0
9 45 1 0 0 0 0
9103 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 46 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 56 1 0 0 0 0
20 26 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 64 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 35 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 36 1 0 0 0 0
35 84 1 0 0 0 0
36 38 2 0 0 0 0
36 86 1 0 0 0 0
37 39 1 0 0 0 0
37 87 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
39 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 44 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 97 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChI
InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21?,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1
4.3 InChIKey
WCYLDCDQWJYEPO-RMDIKJGVSA-N
4.4 Canonical SMILES
CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)O)C=O)C)C
4.5 Isomeric SMILES
C[C@H](CC(C=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@@]4([C@H]3[C@H](C=C5[C@H]4CC[C@@H](C5(C)C)O)O)C=O)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)
