3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
4.4061 1.7660 0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 -2.9667 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 -1.6494 -1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 3.2729 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3450 -1.2716 0.2002 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4073 -0.1683 -0.6416 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9757 -0.3456 -0.8708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8092 -0.6746 0.6399 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6275 -0.6681 0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5037 -1.6594 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5322 -0.0423 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 0.1999 -0.5296 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8431 -0.9718 0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9840 -1.9176 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -1.8048 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 0.1564 -1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 -0.6345 0.5473 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5601 1.0152 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 -1.4271 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 -2.5688 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 0.2868 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 1.5788 0.0414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3143 -1.4041 -1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 0.4330 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7030 0.7159 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0906 1.0808 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2963 -0.5487 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0138 1.8344 -0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8302 0.5347 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9222 -2.1592 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 -0.8045 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 -1.7744 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 2.7594 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6598 2.7740 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8242 3.0108 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9008 4.0423 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 0.7445 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 0.1644 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -2.5423 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -0.8606 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3753 0.2169 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4562 -2.1636 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 -2.8043 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -2.1106 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 -2.7046 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 -0.6081 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 1.1026 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 1.8305 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 1.2278 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 -2.2937 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 -0.6436 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 -2.8947 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 -3.4160 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 -2.4553 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 0.7027 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 1.5528 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 -1.3019 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 -2.4285 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6679 -1.3210 -2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 0.9028 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 0.0303 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 1.2439 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7961 0.6729 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4867 0.4198 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3716 2.0837 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3447 -0.1717 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9656 -1.4177 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 2.3370 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7923 0.1757 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8895 0.7195 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9369 -2.4648 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 -3.0337 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5216 -1.8982 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8117 -0.6395 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 -0.0846 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5590 -1.8006 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6258 2.6744 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 2.8216 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 3.7106 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6999 2.9866 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6565 2.3314 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1359 3.7327 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8064 -3.7216 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 3.9791 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8902 3.8935 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 5.0388 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 35 1 0 0 0 0
2 32 1 0 0 0 0
2 83 1 0 0 0 0
3 32 2 0 0 0 0
4 35 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
13 30 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 25 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 26 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
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
22 28 1 0 0 0 0
22 33 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 34 1 0 0 0 0
28 68 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
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 36 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
4.2 InChI
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1
4.3 InChIKey
YJBVHJIKNLBFDX-MQURJEHKSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C
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]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)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)
