3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
97100 0 1 0 0 0 0 0999 V2000
-0.1653 1.3444 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 0.6829 -1.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6175 3.6445 -2.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0763 3.5026 0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 0.2837 -1.7154 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5241 -1.2644 0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 0.1321 2.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -1.8176 -3.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -2.1521 2.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 -2.4114 -3.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 -2.4618 1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 -2.9052 1.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0591 -2.6466 -0.6250 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2837 2.6847 -0.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4660 1.8046 -0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6134 1.8253 0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5346 2.4114 -1.7627 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9304 2.4200 1.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6560 3.2632 -1.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7703 3.9684 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 2.9897 0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3866 2.6101 0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8863 3.1840 -2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 3.3983 2.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3478 3.6150 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.9659 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1771 1.3733 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 0.5036 2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4372 1.2230 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8461 0.1303 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6894 -1.0703 -1.2341 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9463 4.1170 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 0.0847 3.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -1.8960 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4340 -1.6420 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2212 -1.6537 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1412 -2.2106 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9309 -1.8204 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 -1.0368 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -1.7627 1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -2.2726 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 -2.0724 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3727 -2.4118 -1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8826 -2.4809 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 -2.3205 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 -2.6077 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 -1.5165 2.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 -2.6040 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 -2.6363 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2111 -3.4884 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 2.9594 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9749 1.3635 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 0.9399 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0442 1.5677 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5640 1.6461 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 4.2082 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4406 3.7639 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 4.5732 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 4.6142 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4126 3.8266 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6482 2.3577 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4350 4.1215 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 2.5848 -3.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 3.4287 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 3.1585 3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 3.3819 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 4.4306 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 0.0771 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8231 3.1801 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8075 4.5120 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1433 3.9282 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 1.8192 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 2.8356 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0831 1.5279 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1619 1.2502 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 -0.0150 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 3.4183 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4080 4.6645 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 4.8506 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2575 -0.5321 3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8688 0.9830 4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1011 -0.4404 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8225 -1.4047 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8784 -2.8811 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0771 -1.7379 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6644 -0.8319 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0087 -0.5945 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 -2.3433 2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 -1.4501 3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -2.7154 -2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 -2.5960 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3471 -4.0547 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -4.1579 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2007 -3.1757 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3106 -2.6775 3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 -2.5686 -3.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 -2.8943 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 28 1 0 0 0 0
2 15 1 0 0 0 0
2 68 1 0 0 0 0
3 19 1 0 0 0 0
3 73 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
6 31 1 0 0 0 0
6 36 1 0 0 0 0
7 28 2 0 0 0 0
8 35 2 0 0 0 0
9 42 1 0 0 0 0
9 95 1 0 0 0 0
10 43 1 0 0 0 0
10 96 1 0 0 0 0
11 44 1 0 0 0 0
11 97 1 0 0 0 0
12 49 2 0 0 0 0
13 46 1 0 0 0 0
13 49 1 0 0 0 0
13 91 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 55 1 0 0 0 0
19 22 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 26 1 0 0 0 0
21 60 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
26 29 2 0 0 0 0
26 72 1 0 0 0 0
27 30 2 0 0 0 0
27 74 1 0 0 0 0
28 33 1 0 0 0 0
29 75 1 0 0 0 0
30 39 1 0 0 0 0
30 76 1 0 0 0 0
31 35 1 0 0 0 0
31 38 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
37 43 2 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 45 2 0 0 0 0
39 86 1 0 0 0 0
40 42 2 0 0 0 0
40 47 1 0 0 0 0
41 42 1 0 0 0 0
41 44 2 0 0 0 0
43 48 1 0 0 0 0
44 46 1 0 0 0 0
45 49 1 0 0 0 0
45 50 1 0 0 0 0
46 48 2 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
48 90 1 0 0 0 0
50 92 1 0 0 0 0
50 93 1 0 0 0 0
50 94 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
4.2 InChI
InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
4.3 InChIKey
HJYYPODYNSCCOU-ODRIEIDWSA-N
4.4 Canonical SMILES
CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
4.5 Isomeric SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)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)
