3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-2.8354 2.8837 1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9103 -3.0505 1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4336 -1.2882 1.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4873 1.0619 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5108 0.1092 0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2356 -1.1927 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 0.9341 0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2360 0.5739 -0.9357 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5218 1.1768 0.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1287 -0.1308 -0.5303 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6768 -0.0081 -0.7926 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1848 0.4419 -0.3342 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3961 0.4093 0.5312 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8098 -0.7340 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3196 -0.6236 -1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 1.5943 1.3609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1678 2.0295 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2807 1.6349 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7895 1.6791 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 -1.3421 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2788 1.6701 -2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 0.3903 -1.3215 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4272 -0.7234 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 1.0443 -1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3043 -2.4534 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 -2.0130 1.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7126 0.2546 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 -0.7774 -2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 -1.0413 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 -1.1855 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6410 -1.3252 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3198 0.0014 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9676 0.0757 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6088 1.9999 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 -0.9117 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 -0.4744 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4451 0.6381 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 -1.5569 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -1.0303 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 -1.6170 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 0.0365 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 0.8976 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 3.0147 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 2.0848 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 1.3494 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 2.4932 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2797 1.9135 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0174 2.5405 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3518 -1.1573 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 -1.6962 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 2.6034 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 1.3513 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2988 1.9229 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 1.3184 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0176 -0.4095 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 -0.9284 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0498 1.2020 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 2.0194 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5976 0.7186 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 -3.3439 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2797 -2.7719 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0889 -1.8693 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 1.1097 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 0.3270 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 3.5108 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 -0.5082 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 -1.6866 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -1.0305 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 -3.1804 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1424 -1.0792 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6955 -1.9246 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9801 -1.1434 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7554 -1.9331 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1151 -1.8199 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9520 1.9122 0.3864 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,7S,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-XROMFQGDSA-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)
