3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-0.2569 -3.3506 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 2.4624 0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9957 0.3270 -0.8849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 -2.9748 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4303 2.9000 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 -1.3149 -1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7160 1.7227 1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7128 1.8545 -0.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -0.9563 0.3472 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0263 0.4029 -0.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8450 -0.4886 0.2292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0951 -0.8615 0.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3231 0.9792 -0.0822 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4653 0.5096 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 -0.5670 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 1.2673 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 -2.0785 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4312 0.5798 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 1.3014 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 -1.4245 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 1.9746 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6679 -1.9494 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 -1.8740 0.8106 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5751 0.2156 -0.9575 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3025 -1.1070 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0617 1.8736 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 -1.2183 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 0.6140 -1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0603 -0.9302 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1514 2.6615 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4755 1.3172 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4248 -1.3349 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -3.2142 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0715 -1.0806 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4676 -0.4896 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4210 1.0395 -0.3766 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1136 1.6375 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7373 1.5747 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 -0.9379 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 1.1386 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 -2.0561 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 0.6670 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1570 1.0516 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3247 -1.2845 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 -2.4780 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 3.0035 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 1.8159 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3055 0.4169 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 -2.0435 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 -0.9660 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5726 -2.1057 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 -0.3836 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5668 -1.5229 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6549 -1.8932 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 0.5326 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3868 -0.0861 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1113 1.6242 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 -1.0101 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -1.9262 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 -0.2563 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2253 2.8214 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8016 3.4794 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 2.7626 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4789 1.7603 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 0.3300 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 1.9285 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 -2.0907 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 -0.4347 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -3.1508 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 -3.9499 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9547 -3.6551 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 -4.0234 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3748 -0.3221 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0057 -0.8441 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0022 -0.9043 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6313 1.3783 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1380 2.7320 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1207 1.3379 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8490 1.3223 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5663 2.0719 1.8535 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 19 2 0 0 0 0
3 24 1 0 0 0 0
3 73 1 0 0 0 0
4 22 2 0 0 0 0
5 26 2 0 0 0 0
6 34 2 0 0 0 0
7 38 1 0 0 0 0
7 80 1 0 0 0 0
8 38 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
16 24 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 27 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,6R)-6-[(3S,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
4.2 InChI
InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19-20,25,33,36H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17-,19?,20+,25-,28+,29+,30+/m1/s1
4.3 InChIKey
BTYTWXWAFWKSTA-LBAZHYSYSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)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([C@@H](C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)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)
