3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
1.2365 2.0120 2.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 -2.5114 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -1.5494 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8273 0.3835 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9264 3.6784 0.4497 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 -0.5315 -0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4493 -1.2017 0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6668 0.1327 0.6536 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1021 0.6623 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9639 -0.4518 -0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8283 -1.5816 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 -0.0754 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -1.0711 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 -0.2228 0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1536 -2.0456 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 1.9882 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 -0.9578 -0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3707 0.0577 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5857 2.4922 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 -2.2971 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 0.5288 -1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 1.1202 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 1.3809 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -2.2026 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7023 0.9557 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9086 -1.0703 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2265 -1.5503 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 -0.9249 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 1.1199 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 3.7198 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2960 2.9312 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 0.2338 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 1.3440 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5638 -2.2282 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2230 -1.2829 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4394 2.6306 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3394 -3.6155 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 -0.6423 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 0.8947 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -1.9405 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 -2.4643 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 -1.9095 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1903 -0.3393 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -3.0169 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -1.5843 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 1.8732 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 2.7689 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 -0.3179 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8939 -0.6837 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 0.1706 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0207 -2.8398 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7777 -2.9613 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 1.5189 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 0.6489 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 0.2663 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4125 1.6981 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9528 1.2149 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1672 -1.7066 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0329 -2.7892 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 -2.9296 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2464 1.7260 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 -0.5033 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -0.8016 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 -1.9972 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 1.9578 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0045 3.4720 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5002 4.1019 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9366 4.5329 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4144 2.1135 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 3.7269 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2977 3.3197 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 -3.1981 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4716 -2.1184 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6398 -2.2793 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8148 -0.4671 -2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 -2.2251 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3037 -1.3063 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 -4.1377 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9023 -3.2681 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9651 -4.3080 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 27 1 0 0 0 0
2 37 1 0 0 0 0
3 27 2 0 0 0 0
4 32 2 0 0 0 0
5 36 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 25 2 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 26 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
19 31 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
21 55 1 0 0 0 0
22 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 32 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 33 2 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
33 36 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
4.2 InChI
InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1
4.3 InChIKey
WPTTVJLTNAWYAO-KPOXMGGZSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C
4.5 Isomeric SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)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)
