3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
98102 0 1 0 0 0 0 0999 V2000
-2.1018 -0.8458 1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4628 1.7503 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3422 -2.1481 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7655 0.2260 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 -3.3896 -1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7608 -0.9785 0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2375 0.0774 1.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 -0.7925 -0.0279 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9320 0.5117 -0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5210 0.4712 -0.6934 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6690 -0.4112 0.3660 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0904 -0.0428 0.6808 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9905 -1.3552 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 0.2831 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 0.2456 -0.9824 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1888 -1.1162 -0.5948 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5106 -1.4294 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6437 0.1000 0.8841 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1071 -1.6901 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 1.0871 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0320 1.9281 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6428 -1.6231 0.7736 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2371 -1.9027 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 0.9443 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 1.4692 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 1.5748 0.5876 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9974 -0.3743 -1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 0.5998 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 -1.0149 -0.6327 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5418 2.0950 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 1.5529 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 0.2415 0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7938 -2.1684 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4802 -0.8911 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9986 -0.1898 2.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 1.7266 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2992 2.7935 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5894 0.1404 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0108 0.1285 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4433 -0.9535 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7857 1.1286 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3808 2.2412 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 1.2599 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 0.6397 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8195 -0.7342 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -2.3531 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 0.3646 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 -2.1859 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 -1.7903 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 -1.9452 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 -2.5529 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 2.1552 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 0.6164 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 2.2838 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5438 2.6011 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0128 -2.6361 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -1.6490 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 -2.8635 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 -2.1199 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 1.4255 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 2.3876 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 1.4711 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 2.2172 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1491 -1.4262 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 -0.0294 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 -0.3308 -2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 0.2043 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 0.8445 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 1.5580 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 -1.0771 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0858 1.6218 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7896 3.1612 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1937 0.1926 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 -1.8821 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 -2.3036 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6017 -0.5771 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0456 -1.8945 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9406 -1.2573 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3100 0.3355 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0053 0.1523 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 -1.2554 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 1.8928 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 0.8690 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 2.6016 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3739 2.8994 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 3.7114 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1485 2.7225 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6447 2.6982 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2188 -2.0487 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 -4.0443 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2773 -1.6118 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5141 -0.8911 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2476 -1.9378 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9005 -0.8793 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8272 1.1505 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8074 2.0800 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7779 3.1857 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3011 2.3724 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 81 1 0 0 0 0
2 26 1 0 0 0 0
2 88 1 0 0 0 0
3 29 1 0 0 0 0
3 89 1 0 0 0 0
4 32 1 0 0 0 0
4 38 1 0 0 0 0
5 33 1 0 0 0 0
5 90 1 0 0 0 0
6 34 1 0 0 0 0
6 91 1 0 0 0 0
7 38 2 0 0 0 0
8 9 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 20 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 44 1 0 0 0 0
13 17 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
15 47 1 0 0 0 0
16 22 1 0 0 0 0
16 29 1 0 0 0 0
16 33 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 26 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 30 1 0 0 0 0
21 54 1 0 0 0 0
21 55 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
25 31 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 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
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 32 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
31 32 1 0 0 0 0
31 36 1 0 0 0 0
31 37 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
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
41 42 1 0 0 0 0
41 95 1 0 0 0 0
42 96 1 0 0 0 0
42 97 1 0 0 0 0
42 98 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
4.2 InChI
InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)35(19-37)22(16-30(28,3)4)21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(35)39/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-/t22-,23+,24+,25-,26+,27-,28-,31-,32+,33+,34+,35-/m0/s1
4.3 InChIKey
ZVFCKHLBNXUAAD-AVTDRASNSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O
4.5 Isomeric SMILES
-
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)
