3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
2.6182 0.0684 0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2338 0.8361 -1.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 -1.3222 -1.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 -0.9666 0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7847 0.3688 -0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7996 -1.1735 -0.1858 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1578 -0.0290 0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2641 0.6349 0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1192 -0.6107 -0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8153 1.5606 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 1.2650 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -2.1529 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -0.5699 -0.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0279 -2.4308 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5740 -1.9150 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4411 -2.0723 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 1.8620 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 0.1785 1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 0.9097 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6080 -0.4484 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3487 2.0821 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1435 0.8167 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -0.4064 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.3984 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3248 -0.0025 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4587 0.8166 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8220 0.3743 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9569 1.1710 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3112 0.7572 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1699 -0.9018 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 0.2343 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -1.2013 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 -0.7083 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 1.8608 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 2.4319 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 2.1133 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3440 1.1851 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7619 -3.0632 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0971 -2.3428 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -0.4411 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -2.6684 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 -3.3046 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 -1.9038 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1828 -2.7613 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 -2.6652 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 -2.3157 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3297 2.7802 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 1.7301 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0209 1.0135 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 0.4100 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -0.7026 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 1.8421 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3421 1.0153 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 0.1120 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1683 -1.2968 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 -0.4158 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5331 2.4309 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7211 2.8528 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7694 1.4560 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 0.2567 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4931 -1.0691 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3404 0.1203 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4359 0.6995 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 1.8808 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8486 0.5075 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9672 -0.6947 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9492 1.0200 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8084 2.2422 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3628 0.9280 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1081 1.3386 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5051 -0.3033 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 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
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 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
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
4.2 InChI
InChI=1S/C26H42O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h18,20-23H,4-17H2,1-3H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1
4.3 InChIKey
DDYHAKNCTGGYOK-LVYWIKMTSA-N
4.4 Canonical SMILES
CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
4.5 Isomeric SMILES
CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)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)
