3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
7.2394 2.4798 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0919 -0.9966 -0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2745 0.8407 1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7466 3.1488 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 -0.8959 -0.5247 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3221 -0.6843 0.8502 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8769 -0.9889 -0.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3500 -1.7873 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 -1.8211 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -0.6898 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8786 0.1032 -0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0422 0.2812 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 0.0202 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 0.1223 0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -1.5571 -1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0252 -2.2228 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 0.6738 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 0.4984 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1143 0.4186 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 -1.1167 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 -1.2563 1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 1.3966 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2438 -1.1270 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -1.6120 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8049 1.5934 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 1.5977 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 -0.7244 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0245 -0.7559 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 0.8372 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8685 -0.2309 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3048 -0.3211 0.3423 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9492 1.0546 0.6728 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0636 1.9333 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1732 1.7882 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 0.0255 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 -1.5951 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 -2.7649 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 -2.8620 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 -1.3896 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 1.2105 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 0.0901 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 0.9877 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 -2.5900 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 -2.2918 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1087 -2.3166 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 -3.1139 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 0.7310 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 1.5430 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0564 0.8073 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 1.0167 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 -1.0124 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 -2.0410 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 -1.7816 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8614 2.2677 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 1.3994 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -1.1267 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2921 -1.1493 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 -2.0740 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 -2.2705 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 -2.0801 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 2.5585 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2878 0.8248 -2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 0.3516 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 -1.0145 -3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7155 -0.9028 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9231 -1.0505 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 -1.6363 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0798 -0.4822 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5608 1.1436 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3835 0.0184 2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9097 1.6878 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 0.3940 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 0.2474 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3261 -0.9453 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9411 -1.9514 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6437 1.4242 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0818 2.1967 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0508 1.1445 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7168 2.6749 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1829 2.1100 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6834 1.7107 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7926 3.6556 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 31 1 0 0 0 0
2 75 1 0 0 0 0
3 32 1 0 0 0 0
3 81 1 0 0 0 0
4 33 1 0 0 0 0
4 82 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 21 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 2 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
15 43 1 0 0 0 0
16 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
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 26 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 30 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChI
InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,28-,29+,30-/m1/s1
4.3 InChIKey
KASALCUNLBTNAA-LIPCCPSCSA-N
4.4 Canonical SMILES
CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
4.5 Isomeric SMILES
C[C@H](CC[C@@H]([C@@](C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[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)
