3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
7.6961 1.7984 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4402 3.7440 -0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 -1.2970 -0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1605 -0.3851 1.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6918 -0.4312 1.0250 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2355 -0.0202 -0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9644 -1.0518 0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0045 -0.7840 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 -0.0891 -0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5964 -0.7484 2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 -0.7712 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0226 -1.0634 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 0.5029 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 -2.0114 -0.3851 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1035 -2.7946 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 0.5310 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 0.7098 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7121 0.7971 1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 -1.5514 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9052 0.8516 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8044 0.9651 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 -1.6605 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2807 1.6573 -0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8048 -1.9901 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 -0.2684 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3120 -0.0133 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8575 1.3441 -0.4637 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0096 2.4951 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3311 1.5348 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1176 0.6575 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 -1.4486 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 1.0389 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 -0.0279 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 0.2338 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 -1.3950 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 -1.6245 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 0.0722 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 -0.3062 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8785 -1.8067 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 -2.0352 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 -0.3118 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 1.4593 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 0.0469 3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 -3.0372 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -2.9654 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 -3.2245 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -3.3930 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7918 1.6841 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 0.1868 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 1.2568 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 -1.6268 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 -2.1772 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -2.0058 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2211 1.4104 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4834 -0.0805 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3492 0.0250 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0525 1.5862 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0758 -2.4091 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4954 -1.7541 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8507 2.6639 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 -2.6320 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 -0.9793 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 -2.4048 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 -0.1592 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 0.4820 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0862 0.9088 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3976 -0.0710 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9435 -0.8130 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7975 1.3734 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9618 2.4026 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0528 2.5364 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7452 2.4419 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4600 1.6007 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9296 0.6907 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 3.9848 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 66 1 0 0 0 0
2 28 1 0 0 0 0
2 75 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
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 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
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChI
InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
4.3 InChIKey
FYHRJWMENCALJY-CCDZVGGQSA-N
4.4 Canonical SMILES
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO
4.5 Isomeric SMILES
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)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)
