3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
5.4962 -0.1717 0.7514 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0490 -1.2741 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6997 0.0692 -0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0489 0.1809 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0318 0.8000 1.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4337 -1.5892 1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 0.6662 -0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7117 -0.6512 0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6769 0.7969 -0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9911 -0.3689 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1123 -1.8050 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 1.7333 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 -1.7482 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1298 2.1283 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1979 -0.3987 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5066 1.0890 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 -0.8388 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 -0.2590 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 2.2407 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 0.9884 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 -1.3702 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5506 1.0815 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 -1.2620 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 -0.0374 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3791 0.6527 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 0.7275 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 -0.2441 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 -1.7724 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 -2.7695 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 2.6765 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 1.9487 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -2.0188 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -2.5296 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6559 2.9763 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2784 2.2011 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9484 1.3390 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1756 1.3671 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4164 -0.8783 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 -0.0426 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 -1.7778 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 2.4700 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7762 3.0833 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9267 -2.3429 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 2.0399 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 -2.1408 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3905 -0.2230 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
2 15 2 0 0 0 0
3 24 1 0 0 0 0
4 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
4.2 InChI
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
4.3 InChIKey
JKKFKPJIXZFSSB-CBZIJGRNSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)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)
