3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
6.9449 -0.7642 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2919 -3.0542 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0412 2.5823 1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6821 1.0310 2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 1.0754 0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0080 0.8811 -0.6563 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1768 -0.3243 0.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8396 -0.1981 0.1524 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7127 -0.3063 0.5546 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2697 -0.3355 -0.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4460 0.7426 -0.3646 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0219 1.0055 -0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3254 2.0916 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3154 -1.3876 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 2.2220 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 -1.5323 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 2.1340 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2976 2.0719 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 0.7469 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 -1.3203 0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3359 -1.7039 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 1.6580 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 0.4206 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 0.6034 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 -0.0367 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6440 -0.8007 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5307 -0.7015 -0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8634 -1.7536 0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2071 1.5141 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5828 1.3237 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5946 1.6361 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 -2.7525 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 -3.0594 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 -3.7090 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 -0.6668 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 0.1419 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 -0.6030 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 0.4139 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 3.1018 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 1.8583 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 -1.1609 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 -2.3717 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 2.9224 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 2.7173 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 -2.0184 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 -2.2151 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 2.8502 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 2.5464 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 3.0478 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 1.8189 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2404 -1.2309 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 -2.0413 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -2.4589 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.8861 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2891 2.6148 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 0.9913 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2924 -0.5232 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 0.2786 -2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3015 1.1693 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3848 0.5281 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2170 1.2859 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 -0.5459 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 1.0209 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 -0.4009 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3143 -0.7168 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1711 -1.4319 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3580 -0.9828 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 -1.6480 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6650 1.4868 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1358 2.2937 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4332 0.6611 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6863 1.5730 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1938 1.3400 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 2.6951 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3780 -0.3722 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 -3.7038 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 -2.6518 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0816 -4.1421 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9954 -2.6878 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 2.9247 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 -4.7459 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8696 -3.4794 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 75 1 0 0 0 0
2 28 1 0 0 0 0
2 76 1 0 0 0 0
3 29 1 0 0 0 0
3 80 1 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 27 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 26 1 0 0 0 0
20 32 1 0 0 0 0
20 51 1 0 0 0 0
21 28 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
4.2 InChI
InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1
4.3 InChIKey
PFCVZKFJHRCLCC-PGOIBATFSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)O
4.5 Isomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=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)
