3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-0.5355 1.7195 0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -0.5866 -2.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2073 2.9778 -1.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4919 1.3980 -1.8891 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5401 -1.0986 -0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5645 -0.1153 -0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 1.1096 0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1884 -0.7199 0.8487 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9627 -0.9560 -0.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4527 -1.2596 -0.2474 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1098 -0.0534 0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6461 -0.2984 0.7690 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2350 -0.5335 0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7899 0.5038 1.5692 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3106 0.3462 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 -0.5904 -0.5907 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1119 -1.9881 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 -1.5852 -1.5642 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3349 -1.6361 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6955 -1.7386 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 0.9201 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 -1.9351 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -0.5694 1.2530 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5189 0.6680 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8670 -1.4974 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 2.1495 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 1.8188 -0.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7615 -0.3721 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 0.5070 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9136 0.9895 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2973 1.1883 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6919 1.2693 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3723 -0.0317 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 -0.0306 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 -2.1541 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 0.8198 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 0.4283 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 0.6322 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 -0.3959 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 1.2991 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3883 -0.9239 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 -3.0093 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2543 -1.9337 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 -2.5252 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 -1.2746 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8450 -2.5335 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 -2.6814 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1790 -1.8317 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 1.1898 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3599 0.6323 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 -1.7196 2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 -2.2161 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2354 -2.8286 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -1.5458 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5633 1.0321 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1090 0.4267 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 -1.2870 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 -2.4199 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9366 -1.7121 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 2.5598 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 2.9474 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2333 1.5532 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 2.4476 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 -1.1649 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 -0.5127 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 0.2612 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1364 0.7070 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8431 1.4608 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 0.1682 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6572 3.6849 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 1.8137 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 1.1006 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0259 0.9731 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1623 1.6866 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8094 1.9551 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0059 -1.9320 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 63 1 0 0 0 0
2 18 1 0 0 0 0
2 66 1 0 0 0 0
3 27 1 0 0 0 0
3 70 1 0 0 0 0
4 31 2 0 0 0 0
5 33 1 0 0 0 0
5 76 1 0 0 0 0
6 33 2 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
7 73 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 25 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
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
32 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
4.3 InChIKey
RFDAIACWWDREDC-FRVQLJSFSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)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)
