3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
1.7950 -1.7782 -2.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 -2.5988 -1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 2.8130 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1741 -0.5509 2.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9798 1.9719 0.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6630 -1.7039 1.7723 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6643 -2.6814 1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 0.8559 -0.7133 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0448 -0.5134 -0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7864 0.6949 0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0828 0.5817 -0.7106 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5534 -0.4370 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 -0.7882 0.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2303 0.6398 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 1.9121 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -0.7864 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -1.6196 -1.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8636 -1.4413 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 -1.5279 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8756 -1.0052 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3317 1.3367 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 1.8507 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9676 1.6374 -1.3628 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0991 1.2955 -2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 -0.9490 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2049 1.5569 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8453 1.2672 1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 -0.1501 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1385 -2.4896 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7596 -0.6791 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4522 1.2403 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 2.9901 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 1.0579 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4672 -0.3261 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9201 -0.2855 0.9616 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8446 0.2901 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3672 -1.6803 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 0.4636 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8766 -1.2684 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2748 2.9245 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5899 1.8077 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 -1.3859 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 -0.7049 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9824 -2.5243 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 -1.0527 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 -2.5517 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 2.3995 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8641 0.8505 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 1.7527 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9844 1.4257 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 2.2602 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 0.5692 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 -1.9376 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1874 -0.2646 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 -1.0464 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 2.5579 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8759 1.1270 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2798 1.7165 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3581 1.8617 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1276 1.6819 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 -3.1680 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1908 -2.6593 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5431 -2.7946 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4387 -1.2169 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 -0.9691 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7943 0.3855 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6263 0.3309 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0724 2.0131 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6266 3.6476 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 2.9092 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 3.5274 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -0.9498 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3723 -1.0029 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8010 -0.7151 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9807 0.3410 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8114 -0.3148 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8856 0.3088 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5749 1.3184 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9495 -2.6070 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 72 1 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 28 2 0 0 0 0
5 33 2 0 0 0 0
6 37 1 0 0 0 0
6 79 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 22 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
4.2 InChI
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,32H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,28+,29-,30+/m1/s1
4.3 InChIKey
YTVGSCZIHGRVAV-NJNFCIENSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
4.5 Isomeric SMILES
C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)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)
