3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-3.1996 -1.3026 -0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 0.0482 1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2587 2.0470 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7503 -0.8986 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3890 -1.8566 0.2762 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7621 -1.3229 -0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9555 -1.7328 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0101 0.0289 0.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5472 0.4248 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0773 -3.2077 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8464 1.0257 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6064 -3.1707 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 -2.2917 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 -0.6132 -1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 0.5740 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 -1.7659 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4413 -0.2941 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 1.9298 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 -0.4036 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7292 0.2172 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 -0.0389 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 2.4228 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0068 1.5679 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0049 0.9179 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9142 0.5174 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 2.3537 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 1.9515 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 2.8723 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -1.9516 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 -1.1617 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 -1.7436 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 -0.1774 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 0.2648 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 1.1553 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -4.0426 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 -3.3335 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 1.4086 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 1.8983 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -3.4518 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 -3.8853 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 -3.2875 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 -2.4101 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0326 -1.5205 -2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 0.0749 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0548 -0.1508 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0349 -2.3466 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 -1.9331 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 2.6313 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5172 -0.4547 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7526 -0.9753 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 3.4773 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0592 0.5613 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 0.9258 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8586 0.5078 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2228 -0.1149 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5297 2.4152 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1850 3.0030 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 2.3259 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 1.9684 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8585 3.8790 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2664 2.9580 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8284 1.3146 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 62 1 0 0 0 0
4 5 1 0 0 0 0
4 7 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 29 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 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 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
18 22 2 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 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] cyclohexanecarboxylate
4.2 InChI
InChI=1S/C25H34O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h8,10,15-16,20-23,26H,2-7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
4.3 InChIKey
IVRCALGRJCHPRV-BZDYCCQFSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2OC(=O)C4CCCCC4)CCC5=C3C=CC(=C5)O
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4CCCCC4)CCC5=C3C=CC(=C5)O
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)
