3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-7.2541 -1.1845 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5046 2.6294 -0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 1.5388 -1.8269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 0.8164 0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5473 -0.3193 -0.5104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1091 -0.1185 -0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6654 0.2404 0.7621 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7761 0.2414 0.6001 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6513 1.2542 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -0.4643 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1297 1.5050 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3480 0.2126 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9120 -0.7163 -0.3314 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7346 -0.7323 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5497 1.4034 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 0.4574 0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7055 -1.4770 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 1.0202 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 2.0758 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 -0.8538 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8309 -1.1606 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3973 0.9282 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 -1.5276 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 -2.0820 0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5120 -0.7979 1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 0.0422 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8570 -2.3604 -0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0174 1.3893 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8341 0.3040 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6855 -1.0709 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 1.5854 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -3.2717 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4785 -3.2759 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7034 3.7688 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 -1.1992 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4854 -0.5785 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 2.1542 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6362 0.4836 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 1.7710 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2451 2.3783 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -0.7881 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 -0.0261 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0891 -1.7046 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 1.8044 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 2.2383 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -2.2870 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 -1.7107 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 1.8992 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 0.2826 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 1.9161 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 2.4056 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2687 2.9394 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2928 -1.3205 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5515 -1.9544 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 0.9349 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 0.7326 -2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4812 1.9462 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2484 -2.0193 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 -0.8919 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5558 -2.5419 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 -1.2817 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 -0.3291 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 -1.6044 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 -0.3145 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 0.8803 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9313 -2.8900 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0896 1.4385 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9422 1.3096 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 2.3500 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9184 0.1749 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6126 1.2795 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3615 -0.4644 2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6659 -0.7365 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7399 -1.2588 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 -3.3719 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -4.2121 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 -3.1668 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6206 -1.2968 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5214 -3.5029 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 -2.8063 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9471 -4.2295 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2417 4.5270 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 4.1821 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3059 3.4946 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 78 1 0 0 0 0
2 31 1 0 0 0 0
2 34 1 0 0 0 0
3 31 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 20 2 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 21 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 31 1 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
17 47 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 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 32 1 0 0 0 0
24 58 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 30 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 33 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
4.2 InChI
InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1
4.3 InChIKey
YCBSMEKEDOHEQI-QHQGJMPNSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OC
4.5 Isomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC
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)
