3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
5.8096 -2.5343 -0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8182 -1.2956 -2.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0433 -1.2337 -2.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 1.5474 0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8891 0.7945 0.6250 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3307 0.3357 -0.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3897 -0.3589 1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 -0.5845 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7392 2.3967 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9810 1.6254 1.2835 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7251 0.7660 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0882 2.4533 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 2.2486 -2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 1.9590 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 0.7279 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 2.7830 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8430 0.1616 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8034 0.0043 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9734 -0.8880 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1669 0.5862 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7131 -1.5953 -0.2654 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2864 -0.0184 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1639 -0.6058 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6581 0.4274 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8985 -2.3884 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2708 -1.1692 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5304 -0.7404 -0.8785 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1320 -2.3298 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5476 -1.8820 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5725 -1.1929 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 0.3454 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 -0.2061 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 -1.2690 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 -0.1171 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -1.6337 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 -0.3274 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 3.4608 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 2.1242 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 2.0563 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 2.8755 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 3.3044 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 1.9133 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 1.4300 -2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 3.1534 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 2.8486 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5135 1.7916 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 -0.0074 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 1.3501 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3046 3.2477 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 3.5826 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5936 2.4561 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7060 -0.7283 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 0.7570 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -0.6304 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6911 -0.2728 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5848 -1.6405 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2804 1.4408 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8496 0.1447 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3095 -0.1036 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5732 1.1672 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1544 0.9257 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3752 -2.9960 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6529 -1.7257 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5664 -3.0903 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5552 -0.3914 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5304 -3.1611 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6586 -2.8187 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2000 -3.0892 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0896 -2.7418 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0792 -1.5570 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5933 -2.0669 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0016 -0.3437 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0871 -0.6265 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0572 -0.4957 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 66 1 0 0 0 0
2 23 1 0 0 0 0
2 73 1 0 0 0 0
3 27 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 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 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 65 1 0 0 0 0
28 29 1 0 0 0 0
28 67 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol
4.2 InChI
InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26?,27-/m1/s1
4.3 InChIKey
QOWCBCXATJITSI-ZLNGONTQSA-N
4.4 Canonical SMILES
CC(CCCC(C)(CO)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 Isomeric SMILES
C[C@H](CCCC(C)(CO)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)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)
