3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
4.0356 1.1007 1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 0.6219 0.6855 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9499 -0.6847 0.2284 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5367 -0.7368 0.5949 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2670 0.4598 -0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1147 0.3225 0.2896 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9429 1.7915 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 -1.7764 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5746 1.8107 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 -1.1735 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7809 0.4675 0.2806 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1880 -2.0604 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5504 0.8633 2.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6644 -2.0887 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4081 -0.8944 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4663 0.5467 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5205 1.6101 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 1.4183 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5742 -1.0426 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 0.1028 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 0.1530 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 -0.8115 -2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 -0.7500 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 -0.6553 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 0.3125 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 1.7181 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 2.7477 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 -2.6968 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 -2.0289 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 2.1017 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 2.6011 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 -1.2850 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -1.7514 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 0.6509 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 -2.9049 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 -2.2025 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 1.8186 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 0.9057 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 0.0840 2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 -2.0910 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1058 -3.0282 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3820 1.6123 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 0.0086 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 1.6763 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 2.5697 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8612 2.0379 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5212 2.2518 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3950 1.4281 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9705 -2.0384 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 0.1886 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4690 -0.1093 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6729 0.7003 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2745 -1.0437 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4852 -1.3841 -2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 2 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-13-methyl-17-prop-2-enyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
4.2 InChI
InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1
4.3 InChIKey
ATXHVCQZZJYMCF-XUDSTZEESA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34
4.5 Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34
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)
