3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
8.5802 1.9693 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3492 -0.6615 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2374 1.0590 -2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 -1.1350 -0.3477 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3210 -0.3907 -0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2252 -0.1553 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9175 1.0959 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4896 1.2113 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 -2.5069 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 -0.8550 -1.5861 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1626 -0.6449 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 -1.2990 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 -3.0399 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 -2.0233 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5436 -0.0180 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5515 -2.3498 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2919 0.0386 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3896 0.0171 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6192 0.9139 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 -0.4674 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5105 1.0829 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 0.2167 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0915 -0.3615 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7647 1.7446 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1362 -0.2367 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 1.5468 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0558 -0.2452 -0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7364 1.7403 -0.9652 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1250 1.1990 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9821 2.5548 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 -0.5032 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7488 -0.1347 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 1.7348 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 1.4379 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 2.0224 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 1.4331 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5186 -3.2754 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 -2.4271 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 -0.7183 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 -1.5790 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 -2.0795 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3077 -0.3772 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8766 -3.3407 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -3.9491 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 -1.9266 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 -2.4792 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1594 -0.4046 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 1.0102 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 -2.9681 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 -2.6113 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 -2.6390 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 0.9865 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 0.4036 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -0.9993 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2323 0.5241 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 1.9091 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7206 -1.4419 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5116 0.1610 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0251 -1.4147 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9746 1.1043 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4509 1.9870 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3168 2.6935 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8558 -0.0700 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3844 -0.9472 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6961 -0.7030 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7373 -0.9173 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8343 2.7984 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7798 1.2325 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5967 1.8349 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1593 2.0740 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 3.5350 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 2.4634 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9484 -0.5803 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 1.4461 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 70 1 0 0 0 0
2 27 1 0 0 0 0
2 73 1 0 0 0 0
3 28 1 0 0 0 0
3 74 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 2 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 27 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 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
4.3 InChIKey
GMRQFYUYWCNGIN-NKMMMXOESA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 Isomeric SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)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)
