3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
6.2085 0.5621 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1908 -1.8753 0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0328 1.0962 0.2623 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3249 0.4740 -0.9573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2012 0.5984 -0.9022 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7343 -0.0739 0.3962 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5040 0.8509 -0.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5773 0.3181 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 0.0706 0.5169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0673 1.0688 -2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 0.3626 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 1.1967 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8418 -0.0524 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 1.5976 0.6387 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7505 2.6072 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 -0.2941 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -0.8943 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2980 -0.3516 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7039 1.5199 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -0.6394 -0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3082 -1.1307 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 1.2732 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7885 -1.6318 0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4413 1.2674 2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4027 -0.2074 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8078 -0.4734 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2373 -1.9500 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1898 -2.4763 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3422 -2.8130 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -0.6063 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4773 1.6587 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -1.1503 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6828 -0.2292 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8929 -0.7308 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 0.7098 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 0.4282 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6679 2.0523 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 1.3764 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2214 -0.2884 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 2.2138 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 0.5086 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 0.6101 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 -0.9942 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 2.6812 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 3.2102 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 2.9911 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3179 2.8284 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 -1.8709 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 -0.5176 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -0.6404 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 2.2424 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2918 1.8189 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 1.6467 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7767 -1.0755 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 -0.2187 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5567 -1.8696 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7150 1.8469 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 1.6418 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3074 -2.5938 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2717 0.2014 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 1.5380 2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 1.8579 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 -0.7886 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3335 -0.5544 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9846 1.1505 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6332 -1.0243 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8608 -0.1467 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5285 0.1405 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2690 -2.0250 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1668 -2.5779 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6525 -3.4682 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7430 -1.8161 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3174 -2.8840 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7375 -3.8336 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3081 -2.4194 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 65 1 0 0 0 0
2 23 1 0 0 0 0
2 66 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
4.2 InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1
4.3 InChIKey
CZDKQKOAHAICSF-JSAMMMMSSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C
4.5 Isomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
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)
