3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
3.8607 -0.1902 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 1.7413 0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0428 2.2957 -2.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3454 -0.3891 -1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2203 1.0356 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 0.6790 0.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8522 0.0743 0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4304 -0.2735 -0.7134 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7030 0.9839 -0.2008 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0197 -0.1490 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0420 -0.1845 -0.9984 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2203 0.9647 1.2439 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5147 -0.1431 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -0.1046 0.6622 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7007 1.0065 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 0.7777 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 0.6812 0.0284 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0395 -0.4873 0.9991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5536 -1.6355 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7822 -1.7953 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9278 1.0200 1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 -0.3012 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 -0.1669 0.7958 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5715 -1.4306 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 -0.3149 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5789 2.1264 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 -1.3138 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 2.3393 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 1.0719 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7869 -1.1002 -0.2896 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7756 -2.0974 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0330 -2.1639 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 -2.9717 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8272 1.2246 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4839 -0.8094 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 -1.2802 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 -0.0198 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6178 1.8251 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 -1.0380 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 0.7966 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4242 2.0497 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 1.5708 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -0.1421 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7221 0.4714 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8938 -0.5801 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 -2.2664 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 -2.0918 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 1.0457 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1169 2.0068 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 0.5697 -2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -1.1847 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7972 -2.2041 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -1.1928 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 -0.4665 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 2.2033 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 2.8486 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5448 2.5080 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 -1.3028 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -1.6412 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3996 -2.1046 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9333 3.1574 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 2.5680 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4033 2.0165 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 0.9923 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9299 1.1717 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6223 -1.6627 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2582 -2.7532 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 -2.7489 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9350 -2.1594 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 -1.4847 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9349 -3.1686 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 -3.1331 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 -3.9034 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 -2.7923 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6278 1.7895 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5001 1.8290 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5619 -0.9398 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1160 -0.1992 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0286 -1.8022 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7730 1.4359 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 3.1605 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7477 -1.0389 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6319 1.9164 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 80 1 0 0 0 0
3 28 1 0 0 0 0
3 81 1 0 0 0 0
4 30 1 0 0 0 0
4 82 1 0 0 0 0
5 34 1 0 0 0 0
5 83 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 26 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 25 2 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 30 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 31 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,3S,4R,8S,9S,12R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-9,21-diol
4.2 InChI
InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19?,20?,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1
4.3 InChIKey
LNFFTNDQZFXWHS-BMTSQQSWSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]([C@](C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]5[C@@]6([C@H]4CC([C@@H]([C@@H]6O)O5)(C)C)CO)C)C)(C)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)
