3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
0.1094 3.3697 1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -2.1766 -1.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 3.0023 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2209 -2.3798 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4513 0.2223 -1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8814 -0.6841 2.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0608 -2.0253 2.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 0.3643 -0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5272 1.5224 -0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8495 1.1061 -0.9114 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6572 -0.9053 -0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8568 0.9484 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6196 0.1913 0.4622 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2856 -0.2803 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -0.6536 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 2.3327 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 2.5083 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -0.3345 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 0.3088 -0.7537 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6777 -0.3787 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 1.0818 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 -1.1175 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3814 -1.5358 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7853 2.2538 -1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 1.7832 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 -2.0257 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9087 -1.5452 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4315 -1.5221 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3735 1.1615 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0767 0.7568 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0029 -0.7385 2.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 -0.9306 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6847 0.4036 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0300 -0.1031 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4017 -0.7822 0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4516 -1.9578 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7314 -1.2406 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 1.4593 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8511 0.8439 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 -1.5699 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -0.2577 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 3.2236 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3178 2.1640 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 -0.0258 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 0.2784 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 -0.8007 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 -1.2219 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 0.5358 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 1.8492 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 -2.5757 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0933 -1.0111 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 2.7186 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 1.5919 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 3.0724 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 -2.7269 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 -2.6345 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9573 -1.6243 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2959 -2.4302 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3159 -0.6718 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 2.0428 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3108 1.5267 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1591 1.0708 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0657 0.3894 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8562 1.6455 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 0.1143 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -1.1248 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 -1.5233 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 -1.7584 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 -0.7231 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 -1.3276 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0252 0.7479 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 -0.8111 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1687 -0.0570 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5043 -2.5079 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2270 -2.6723 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7044 -1.6565 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0934 -0.9862 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 22 2 0 0 0 0
3 25 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 77 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 21 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 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 28 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 29 1 0 0 0 0
19 32 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
4.2 InChI
InChI=1S/C30H40O7/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/h15-16,18,21H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21+,28+,29-,30+/m1/s1
4.3 InChIKey
VBGDQDJVTLQGNO-JXLWEQSJSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)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=C2C(=O)C[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)
