3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
101104 0 1 0 0 0 0 0999 V2000
-9.1204 -3.2443 0.9079 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 -0.0798 2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -1.5010 -2.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0519 -5.1583 0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 4.3006 -0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3533 -1.5120 1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0581 -2.2851 0.3278 O 0 5 0 0 0 0 0 0 0 0 0 0
-9.4996 -4.6477 0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5977 -2.8807 2.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6781 2.7487 0.7981 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2131 0.1573 -1.5824 N 0 3 0 0 0 0 0 0 0 0 0 0
3.2398 1.7533 0.5075 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4116 0.8340 -0.7245 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8614 0.3688 -0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3308 -0.4139 0.3399 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8179 -0.9218 0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7298 2.0761 0.3571 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6432 0.9716 1.7742 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0659 0.3860 1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9435 -1.7948 -1.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7266 1.6072 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -0.4664 -2.2171 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5562 2.3284 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4319 -1.0606 -2.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2827 -1.7699 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 3.0512 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 3.2141 1.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2800 -3.1810 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8118 0.2675 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5854 -3.1179 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7772 -3.9408 0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1357 3.7874 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 2.7363 2.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2772 2.7702 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 3.3758 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0477 3.1212 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6444 2.3457 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6659 0.8444 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2892 -1.3588 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3272 0.4103 -2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6271 0.6622 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1398 -1.6833 -0.1272 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7023 -3.1001 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8046 -0.0715 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4934 1.2532 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6855 -1.2999 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1511 1.1673 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 1.6344 2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 -0.2726 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7859 1.2057 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0126 -1.9920 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 0.9416 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 2.3331 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 0.1756 -3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 3.3903 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 1.9422 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1295 -0.2489 -2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4606 -1.7498 -3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3615 -1.9623 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1684 -1.2126 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 2.8494 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 3.6295 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 3.7071 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 4.0620 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4757 -3.7817 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1900 -3.1060 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5765 0.9655 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8416 0.8388 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8318 -0.0922 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9906 -3.6692 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5181 -2.9885 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 -4.1953 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 -0.5038 2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4311 4.6340 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 4.2248 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 -1.9783 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 1.7474 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 2.6962 3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 3.4370 3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0665 1.9262 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 2.3654 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 -5.6712 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 1.9789 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 4.1958 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6212 2.9366 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0480 2.6011 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6524 2.7427 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3202 0.6785 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 0.4394 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2586 -1.7126 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 -1.7966 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6550 -0.2635 -3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 1.4398 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2899 0.1937 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1909 0.8133 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5555 1.6113 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1234 -0.0680 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9730 -0.9859 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0379 -3.3837 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9626 -3.8283 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9313 -1.6541 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 43 1 0 0 0 0
2 18 1 0 0 0 0
2 73 1 0 0 0 0
3 22 1 0 0 0 0
3 76 1 0 0 0 0
4 31 1 0 0 0 0
4 82 1 0 0 0 0
5 35 2 0 0 0 0
6 42 1 0 0 0 0
6101 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 83 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 29 1 0 0 0 0
17 23 1 0 0 0 0
17 27 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 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
25 30 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
27 64 1 0 0 0 0
28 31 1 0 0 0 0
28 65 1 0 0 0 0
28 66 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 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 35 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
36 37 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
37 38 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
39 42 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
41 95 1 0 0 0 0
41 96 1 0 0 0 0
41 97 1 0 0 0 0
42 43 1 0 0 0 0
42 98 1 0 0 0 0
43 99 1 0 0 0 0
43100 1 0 0 0 0
M CHG 2 7 -1 11 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[dimethyl-[3-[[(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]propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
4.2 InChI
InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
4.3 InChIKey
GUQQBLRVXOUDTN-XOHPMCGNSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[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)
