3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.2264 0.3350 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7117 -1.0564 -1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7151 0.9258 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 0.1071 0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0975 -1.1117 -0.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5506 -0.9408 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1518 0.2981 -0.6121 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1365 -0.3975 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2203 1.3297 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7095 -2.2960 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 1.5596 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 -1.8740 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 -2.1679 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 0.4190 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 0.4740 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -1.9895 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 -0.6256 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 1.7051 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7723 -0.4559 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -0.1006 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6429 1.8574 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3883 0.7785 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5237 0.7846 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9427 0.3358 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9859 1.2636 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3982 0.8425 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 -1.2142 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 -0.7820 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 0.0895 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 -0.3399 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 1.1919 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 2.2300 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4779 -3.2208 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -2.4741 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 1.9243 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6096 2.3725 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 -2.0262 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6272 -2.4974 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -3.0802 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 -2.3100 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 1.2922 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 0.6464 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 -0.4105 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 -2.1476 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4610 -2.7630 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 2.5710 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3614 -1.2989 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1085 2.8263 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3619 1.8090 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3803 0.7543 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1020 -0.6911 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0683 0.3180 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9724 1.8457 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 1.2599 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8182 2.2928 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6102 -0.1727 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5422 0.8691 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1282 1.5186 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 53 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
4.2 InChI
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
4.3 InChIKey
RSEPBGGWRJCQGY-RBRWEJTLSA-N
4.4 Canonical SMILES
CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
4.5 Isomeric SMILES
CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)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)
