3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
99103 0 1 0 0 0 0 0999 V2000
5.4244 0.3129 -1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 0.8991 0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7840 -2.1545 -1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5877 -1.9669 -0.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7396 -0.7915 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0247 2.3516 2.8374 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 0.6712 -0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3726 -0.2888 0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0291 -0.5743 -0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2673 0.7637 -0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5153 0.6774 0.5311 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5365 2.0158 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 0.5259 -1.2254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2947 -1.4595 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1556 1.8563 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 -0.8056 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 -1.5272 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 0.1601 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 -0.6737 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7897 1.2713 -0.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9847 1.8053 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -1.5630 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 0.2475 -2.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 -0.8289 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 1.6343 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0950 0.4642 -0.7412 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7569 2.8001 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9990 0.7522 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9830 0.0471 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2971 -0.1879 -0.2164 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1941 -0.4770 0.8531 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3908 -1.0074 -0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2873 -2.0314 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4495 0.2308 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 -1.4577 0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7346 0.4635 1.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9280 -0.2916 0.9672 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4809 -2.5691 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0993 -2.7400 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4236 1.7448 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1765 1.7008 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 0.1909 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -1.0651 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 1.1486 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 1.2248 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4055 2.4549 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 2.7380 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9748 -1.9932 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 -2.1846 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6449 2.8249 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 1.6394 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3903 -1.3408 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0040 -0.8967 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 -2.5409 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 -1.2460 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 -0.0992 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 0.9294 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2614 -0.7317 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 0.9920 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 2.6375 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 2.1184 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 -2.3811 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2098 -0.5801 -2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 -0.0186 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5181 1.1266 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4140 -1.1421 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -1.6404 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0014 2.5549 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 1.4946 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 0.7106 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7466 3.2187 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4624 3.1641 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 3.2218 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0574 0.9702 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9261 -0.1557 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7416 -0.8355 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1088 -0.1870 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8470 -0.4329 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1813 -2.3065 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5874 0.0057 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3333 -0.1565 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0879 -2.2832 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1611 -0.1773 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5510 0.3850 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6280 -2.3449 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3870 -2.1733 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5904 -3.6597 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1870 -2.6358 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3026 -3.8111 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9106 -2.3355 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3847 2.1682 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6485 2.2069 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2521 2.0291 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 -2.6756 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8277 1.4379 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6974 2.4065 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9280 -1.2602 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1921 -1.3827 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3286 3.1373 3.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
2 36 1 0 0 0 0
3 32 1 0 0 0 0
3 94 1 0 0 0 0
4 35 1 0 0 0 0
4 97 1 0 0 0 0
5 37 1 0 0 0 0
5 98 1 0 0 0 0
6 41 1 0 0 0 0
6 99 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 44 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 59 1 0 0 0 0
21 25 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 26 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 2 0 0 0 0
28 74 1 0 0 0 0
29 31 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 76 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
31 77 1 0 0 0 0
32 35 1 0 0 0 0
32 78 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
33 79 1 0 0 0 0
34 40 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 37 1 0 0 0 0
35 82 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
36 83 1 0 0 0 0
37 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
41 95 1 0 0 0 0
41 96 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
4.3 InChIKey
VWDLOXMZIGUBKM-AUGXRQBFSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
4.5 Isomeric SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)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)
