3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.5605 0.2255 -1.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5043 0.0789 0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 0.7532 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3766 -0.8752 -0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2938 0.2688 0.1943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0274 -0.8303 0.3193 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7000 0.5245 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1719 0.6489 0.5051 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6076 -0.1262 -0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6464 1.5941 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 1.7325 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -2.1259 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 -1.9971 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 -1.6636 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 -1.9491 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9799 -0.6119 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 0.2685 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8124 1.9197 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1998 0.8003 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 0.5571 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3228 1.9759 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 -0.5467 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -3.2145 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 0.7367 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2176 1.8557 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2416 -0.7737 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 -0.9200 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 0.5294 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 1.6704 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2395 2.4456 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 1.8802 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 2.6531 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -2.9393 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 -2.4984 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 -2.9450 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9553 -1.9831 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -2.0041 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 -2.1362 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 -2.0109 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -0.6367 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 1.1226 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 0.3486 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5695 1.9557 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3919 2.8298 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 0.0209 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7916 1.7655 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 0.7427 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 2.8465 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6358 2.0649 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2962 -0.2181 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7764 -1.4279 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2179 -3.2524 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 -4.1135 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 -3.2717 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6757 1.6636 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 2.5111 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9481 2.3731 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 24 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 26 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 22 2 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
4.3 InChIKey
FRQMUZJSZHZSGN-HBNHAYAOSA-N
4.4 Canonical SMILES
CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C
4.5 Isomeric SMILES
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)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)
