3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-3.5032 -1.5620 -2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6012 2.2781 -2.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 -0.7590 -1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1900 2.0020 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1510 1.0174 -1.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1890 -0.1159 0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 -1.0675 -0.2341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3864 -0.3140 0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7728 -1.1376 0.2576 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3132 0.3228 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8066 0.3372 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9544 -0.4931 -0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6933 -0.4958 -0.0524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8833 1.1342 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 1.2037 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -1.9785 -0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5724 -2.3698 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -1.9638 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1440 -1.9193 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3910 1.7772 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 -0.9310 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 -0.1567 0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9392 0.2246 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9218 -0.2662 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5939 2.4629 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4988 1.6312 -1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5018 -0.3629 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1654 1.2936 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7866 -0.0913 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0349 -0.3680 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5174 -0.2890 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0480 0.9566 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -0.5113 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 -1.6375 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 0.7743 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 0.1368 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6854 -0.6150 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 1.6268 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 1.7428 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 2.2529 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4165 0.9280 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3535 -3.0290 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 -3.1167 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 -2.8145 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3516 -2.0566 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4676 -2.6332 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 -2.4180 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2803 -2.4985 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3698 1.7302 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 2.4107 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0991 -1.9443 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3093 -0.3330 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 -0.9978 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -0.8099 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6382 -0.3578 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0238 0.2916 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9714 -0.3251 2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 -1.2773 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 0.3520 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0419 3.4527 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 2.6523 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5070 1.5784 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 0.2828 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 -1.3938 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -1.9057 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 1.3889 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8387 1.9809 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 1.6654 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7109 2.3260 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8624 0.9556 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 -0.7172 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1091 0.2248 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1757 -0.5499 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5022 -1.0963 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5583 2.7996 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 65 1 0 0 0 0
2 26 1 0 0 0 0
2 69 1 0 0 0 0
3 30 2 0 0 0 0
4 32 1 0 0 0 0
4 75 1 0 0 0 0
5 32 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
6 72 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 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 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
4.2 InChI
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
4.3 InChIKey
GHCZAUBVMUEKKP-GYPHWSFCSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)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)
