3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
91 95 0 1 0 0 0 0 0999 V2000
5.8707 -0.5916 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0856 2.0148 -1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8690 2.7925 0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 3.1357 0.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 1.2309 2.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9636 1.2978 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 3.1654 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7533 -1.4325 -0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7109 -0.3101 -0.3582 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1556 -0.1561 -0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2205 -1.1416 0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2257 -1.5851 0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0614 -2.6551 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 -2.8358 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 -1.7995 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 0.1736 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 0.3331 -0.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9628 -0.8087 -1.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2495 -2.2920 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 0.9160 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 -2.1148 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 1.0701 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 -1.7784 -1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4483 -0.4984 0.9831 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9779 -0.3620 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 0.7597 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1102 -1.0028 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 1.1571 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0052 0.5369 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3912 -1.1288 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4953 0.9155 0.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1797 0.1227 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 -2.2206 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 -2.9359 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 -0.3460 -2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2211 0.6785 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5769 2.3934 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5613 0.4878 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8631 0.6156 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0362 1.9757 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9608 2.2228 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 0.0691 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9687 -1.3949 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 -3.5820 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0911 -2.5679 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 -3.7107 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -3.0878 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4849 1.2666 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -2.3906 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7417 -3.2599 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1470 1.0980 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2571 1.8282 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 -2.1537 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7852 -2.9866 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 -1.9460 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 -2.7185 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 -1.0003 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1749 -0.3934 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 0.1365 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 -1.3813 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 0.1445 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 0.7666 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 1.6635 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 -0.7474 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8081 -1.9426 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -0.2208 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 2.0650 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9567 -0.3952 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4671 1.2851 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3347 -1.7903 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9542 -1.6863 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3121 0.7482 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1925 -0.1784 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4307 -2.5358 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 -3.0686 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 -1.4112 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 -2.7759 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8388 -3.9192 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2258 -2.9915 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0851 -0.1110 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5181 -1.1270 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6899 0.5521 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2840 0.9405 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1605 -0.3743 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 1.2806 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9433 3.7515 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9307 -0.1829 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6748 0.4396 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0116 2.0517 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9802 2.7747 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2638 1.4717 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 38 1 0 0 0 0
2 22 2 0 0 0 0
3 37 1 0 0 0 0
3 86 1 0 0 0 0
4 37 2 0 0 0 0
5 38 2 0 0 0 0
6 41 1 0 0 0 0
6 91 1 0 0 0 0
7 41 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
10 22 1 0 0 0 0
10 42 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 24 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 28 2 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 26 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 28 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
40 41 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
4.2 InChI
InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
4.3 InChIKey
OBZHEBDUNPOCJG-WBXJDKIVSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
4.5 Isomeric SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=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)
