3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-0.6259 -2.6527 -0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 2.6524 0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1869 3.1278 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 0.0123 0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1872 -0.4816 0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0841 -2.9533 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0873 -1.3729 -1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4685 -0.4834 2.9014 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4967 1.5349 2.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3758 -0.2503 -0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6345 0.7090 -1.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8289 -0.7459 0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5164 0.6530 0.8222 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7258 0.1024 -1.3397 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9766 0.6142 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -0.5771 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0510 0.5953 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -1.6758 -0.8855 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2738 1.6219 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 1.8733 -0.5772 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7125 1.6430 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 1.9778 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 -1.5765 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6044 -1.8217 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 -0.4334 -0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8391 -0.2803 0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4903 0.0351 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8952 0.4393 -2.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2158 -1.6554 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 -1.4892 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 0.0786 2.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6793 2.0178 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2293 0.1460 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -1.9665 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5557 -0.3325 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1976 0.5157 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4834 -0.1265 0.7543 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6556 0.1053 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8019 0.4197 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 1.0880 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7045 -0.2628 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 -1.9303 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7278 1.2296 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 2.5973 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 2.4610 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 2.1130 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 2.0212 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 -1.1578 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -2.6067 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8848 0.2319 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0562 -0.7384 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 0.0213 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 1.0219 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0192 0.4427 -3.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -0.5124 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 1.2254 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3040 -2.2613 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7949 -2.2058 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4521 -1.9021 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8845 -2.3483 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0784 -0.8232 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2349 0.3131 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1433 -1.0027 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5135 0.5450 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6872 2.0065 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0735 2.7076 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7925 2.4322 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2573 1.2402 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2148 -0.1185 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 -2.3700 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 -2.3813 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 -2.3861 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3155 -3.5272 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7574 3.4922 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 -0.5313 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6437 -0.9849 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3995 1.5105 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4781 0.6335 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3252 -1.2062 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8658 1.1748 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5659 -0.3632 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 -0.3113 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6687 -0.1284 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 73 1 0 0 0 0
2 20 1 0 0 0 0
2 74 1 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 75 1 0 0 0 0
5 26 1 0 0 0 0
5 76 1 0 0 0 0
6 24 2 0 0 0 0
7 35 2 0 0 0 0
8 39 1 0 0 0 0
8 83 1 0 0 0 0
9 39 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 21 1 0 0 0 0
14 25 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 24 1 0 0 0 0
17 26 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 29 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 35 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 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
36 37 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
4.2 InChI
InChI=1S/C30H44O9/c1-14(25(37)38)10-15(31)13-28(5,39)18-12-20(34)30(7)21-16(32)11-17-26(2,3)19(33)8-9-27(17,4)22(21)23(35)24(36)29(18,30)6/h14,16-19,24,32-33,36,39H,8-13H2,1-7H3,(H,37,38)/t14?,16-,17?,18+,19-,24+,27-,28-,29-,30-/m0/s1
4.3 InChIKey
HHCQRNABFNZPFW-PVWQPZRVSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)(C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C)O)C(=O)O
4.5 Isomeric SMILES
CC(CC(=O)C[C@@](C)([C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](CC4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C)O)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)
