3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
3.3750 -0.1306 -2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0556 2.0627 1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 0.1872 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1562 0.0337 -1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 0.1702 0.1224 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2814 -1.0564 -0.1695 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1150 -0.9668 0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8424 0.2986 -0.0957 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4766 -0.2858 -0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4710 1.4052 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3364 0.4267 0.4134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0250 1.5897 0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1785 -2.2388 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 -1.7895 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9269 -2.2329 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 0.3789 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0593 -0.9096 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 -2.1444 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 1.5484 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 0.7659 1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6881 0.5086 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5492 1.5201 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2755 -1.0262 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0700 0.1684 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0035 1.7166 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -1.1179 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -0.8914 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 0.1241 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 1.3206 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 2.3058 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 2.3847 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 -3.1537 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 -2.4486 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2940 -2.0012 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -2.3751 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 -3.1111 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 -2.3987 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 -0.4151 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 1.3262 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5438 0.4044 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 -2.1291 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 -3.0565 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 1.4479 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 2.5371 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 0.1580 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 1.8182 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 0.5942 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1186 -0.6007 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9652 2.2745 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 1.7400 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 2.8930 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 -1.9908 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4490 1.4075 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 2.3191 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7256 2.3423 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 48 1 0 0 0 0
2 12 1 0 0 0 0
2 51 1 0 0 0 0
3 21 2 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
4.3 InChIKey
LCZBQMKVFQNSJR-UJPCIWJBSA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
4.5 Isomeric SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)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)
