3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
7.2362 0.6523 -1.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0511 2.7510 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5850 1.8130 -1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -1.0851 0.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1791 0.3818 0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2302 -0.8850 0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1599 1.1242 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5194 0.4199 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 0.4153 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6609 -0.6616 0.0766 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0127 -1.9526 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 -0.7070 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 0.8406 0.1281 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1347 -2.0369 0.5171 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4344 -1.7169 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 1.0190 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 -1.7531 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6721 1.1225 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 1.6021 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 -1.3515 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 1.4263 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 -1.4482 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9307 -1.2106 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 -1.5924 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3368 0.2392 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -3.1362 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 2.6018 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4011 0.8933 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2432 -0.9480 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6499 -0.5074 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1419 0.7429 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5430 1.1538 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1811 1.7936 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 -0.6791 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 1.0363 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 2.1955 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 1.0767 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9532 0.2464 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -3.0141 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 -1.7387 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 1.2700 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 -2.4803 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6750 -2.7863 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6139 -1.6426 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 -1.2465 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 2.0518 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 0.4849 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 1.0729 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 -2.5778 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6916 1.2908 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5836 2.6744 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 -2.4245 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 -0.9277 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 2.2248 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 -1.5753 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 -2.4630 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -0.9772 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3507 -1.7300 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3782 -1.6617 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 -0.9191 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 -2.4745 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2198 -2.7397 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -3.8589 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -3.7083 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 2.8162 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4367 2.8400 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5366 3.2976 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9737 1.4934 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4577 1.1776 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4046 -0.1505 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3123 -1.6851 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6238 -0.1426 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3258 -1.2983 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5458 1.8393 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0101 1.6565 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1633 0.2900 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4219 3.4530 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 33 1 0 0 0 0
2 77 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 21 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
14 24 1 0 0 0 0
14 26 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 29 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 2 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
4.2 InChI
InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24+,28-,29-,30+/m1/s1
4.3 InChIKey
AQUHIKXTCOSRFY-GOEVOFJGSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
4.5 Isomeric SMILES
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)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)
