3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-0.0551 -2.7457 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 0.5174 -2.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 -0.7508 -1.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7688 -0.4592 0.8949 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4903 0.8128 0.6585 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4009 -0.3589 0.1295 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7684 0.8656 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4910 0.9345 0.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5915 -0.4337 -0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2558 2.1506 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 2.0776 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -1.5192 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7823 -1.5692 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4393 -1.6594 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7863 1.9774 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0429 1.2775 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -0.8616 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -1.1672 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 0.0079 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 0.1829 -1.1041 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9880 1.5168 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0623 -0.7962 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 0.6201 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 -0.1417 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 0.9746 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3602 0.8901 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 2.9282 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 2.4732 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 3.0370 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4145 1.9572 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2722 -2.5105 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 -1.6304 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 -1.4154 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 -2.5246 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 2.9546 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0542 2.0675 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 1.4643 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 2.2179 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -1.8777 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 -0.8394 2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 -0.1964 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 -1.9410 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -1.1707 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8563 0.1253 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 1.9033 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9346 1.7962 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7133 -1.6786 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2306 -1.0310 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 0.0041 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 -0.1934 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 20 1 0 0 0 0
2 50 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
4.2 InChI
InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1
4.3 InChIKey
IUNYGQONJQTULL-UKZLPJRTSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O
4.5 Isomeric SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=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)
