3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.1144 -0.2859 -1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 2.1443 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3267 1.6729 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7987 0.5839 -0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4227 -0.0344 -1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 0.1629 0.1439 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9976 -1.0770 -0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4048 -0.9389 0.5376 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1203 0.2887 -0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2007 -0.3456 -0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2023 1.3572 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6188 0.4571 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2481 1.5819 -0.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8852 -2.2363 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -1.8232 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -2.2201 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 0.4723 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3459 -0.8879 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 -2.0894 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 1.5233 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 0.8977 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 0.4683 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 1.5076 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5569 -1.0370 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 0.1333 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -0.2757 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 -1.2116 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -0.7923 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 0.0413 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 1.1932 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 2.2693 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 2.3364 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -3.1835 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8513 -2.3707 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 -1.9801 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -2.4726 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -3.0685 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 -2.4588 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 1.4674 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 0.4542 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -0.2458 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 -2.0002 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1861 -3.0161 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0152 1.3502 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9470 2.5298 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 0.3299 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 1.9601 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7681 0.7560 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 -0.7647 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2240 2.2162 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1788 1.7970 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 2.9701 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0341 -2.0073 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7358 -1.0838 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8942 -0.6856 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8615 1.2578 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 13 1 0 0 0 0
2 52 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 56 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 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 19 1 0 0 0 0
18 24 2 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-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/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
4.3 InChIKey
JYGXADMDTFJGBT-VWUMJDOOSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
4.5 Isomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)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)
