3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
7.1843 0.3921 1.8937 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3877 -0.8307 -0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1767 1.5639 -1.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9668 -0.8965 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2894 -0.1169 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1090 -0.2307 0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8311 1.3396 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 1.2635 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -2.4053 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3213 -0.2362 -1.2117 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2757 -0.8179 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -0.6887 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 -3.0567 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -2.3161 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 0.5536 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6690 -1.7110 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 -0.1221 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4053 0.0794 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6434 0.9137 0.6763 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7209 -0.7264 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7534 0.9454 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 -0.0300 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 -0.7016 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2177 -0.4513 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9621 1.7476 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8891 1.4148 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0852 -0.2849 -0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7934 1.8902 -0.6875 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1796 1.2417 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 2.2775 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 -0.4761 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 -0.4670 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 1.8118 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9065 1.9557 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2829 1.6858 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 1.8398 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6047 -2.5656 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6007 -2.9638 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 0.1729 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 -1.0084 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -1.2608 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 0.3607 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2066 -4.0935 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 -3.1095 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9153 -2.4904 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 -2.8170 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 0.4975 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3724 1.6166 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 -2.2033 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 -2.2705 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 -1.7948 -2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 0.9308 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 -0.9718 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.0916 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3289 1.9440 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8299 -1.7906 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3618 1.4547 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4958 0.4634 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7202 -0.4487 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1210 -1.7955 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5678 -1.0364 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0422 -0.3824 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4130 -1.0080 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6588 2.7520 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7044 1.8597 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4551 1.2588 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6755 -0.7016 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 2.9793 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7652 1.5021 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7368 1.6327 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 3.3465 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 1.9675 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9293 -0.5560 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 2.0157 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 58 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
20 22 2 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 57 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 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 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 67 1 0 0 0 0
28 29 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
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-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/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1
4.3 InChIKey
BJYLYJCXYAMOFT-RSFVBTMBSA-N
4.4 Canonical SMILES
CC(C)C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
4.5 Isomeric SMILES
C[C@H](CC[C@H](C(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)
