Showing NP-Card for 3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid (NP0250100)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-07 12:50:43 UTC | |||||||||||||||
| Updated at | 2022-09-07 12:50:44 UTC | |||||||||||||||
| NP-MRD ID | NP0250100 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid | |||||||||||||||
| Description | 3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid is found in Clostridium tetanomorphum. | |||||||||||||||
| Structure | MOL for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)
Mrv1652309072214502D
63 67 0 0 1 0 999 V2000
1.8925 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 -0.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4523 -0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8148 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2220 -1.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5846 -2.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9436 -3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4344 -3.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 -3.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 -2.7226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -3.0056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1344 -3.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1081 -2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 -1.2286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0845 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 0.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 0.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 -2.0530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6653 -2.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3650 -4.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 -4.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9912 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8039 -4.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 -5.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 -6.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8996 -5.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4014 -2.1246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4311 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 -2.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5870 -2.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4100 -2.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 -3.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5437 -1.3119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2848 -0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3414 -0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0825 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1391 1.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7670 -0.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1576 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 1.2212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0797 1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 3.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 3.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 4.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 4 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
2 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
19 26 1 0 0 0 0
16 26 1 0 0 0 0
26 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
14 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 6 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
31 37 1 0 0 0 0
12 37 1 0 0 0 0
37 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
9 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
43 49 1 0 0 0 0
7 49 1 0 0 0 0
49 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
5 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
55 58 1 0 0 0 0
3 58 1 0 0 0 0
58 59 1 1 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
M END
3D MOL for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)
RDKit 3D
123127 0 0 0 0 0 0 0 0999 V2000
1.4573 2.6523 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 2.1435 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 2.8370 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 2.0518 1.3421 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 2.6425 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8415 1.9468 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1327 0.8192 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 0.0052 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 -1.2447 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 -2.3365 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 -3.0487 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -2.7345 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 -2.1436 -1.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 -2.3558 -0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3193 -2.8464 -1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 -1.0272 -0.4597 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6940 -0.1676 0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 1.0100 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 0.6616 0.2265 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7883 0.1793 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 1.7938 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 1.7401 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4569 3.1099 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6855 3.2947 -0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6096 4.1081 -0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 -0.4570 -0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7266 -0.9816 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 -1.8593 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6461 -3.1012 -0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6339 -1.5121 0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 -3.4505 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3679 -4.6918 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 -3.2972 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 -2.9540 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 -2.3538 3.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8489 5.3706 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3545 5.4145 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 6.6265 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 6.7381 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2929 2.3237 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3586 3.7552 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6122 -3.4602 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1423 1.0958 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6017 -0.5178 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 -0.0487 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2697 2.1350 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 2.6358 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5660 1.0560 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 1.7381 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0440 3.9825 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 0.2743 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 -0.1366 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6217 -1.5288 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5877 -1.5872 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 -5.5163 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4294 -4.4312 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 -5.0535 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 -2.6881 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4076 -4.3273 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 -3.6681 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4066 4.2934 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5069 5.6963 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7757 4.4923 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 7.4872 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0
10 12 2 0
12 13 1 0
13 14 1 0
14 15 1 6
14 16 1 0
16 17 1 0
17 18 2 0
18 2 1 0
2 1 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 43 1 0
43 44 1 6
43 45 1 0
45 46 1 0
46 48 1 0
46 47 2 0
43 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 54 1 0
52 53 2 0
5 55 1 0
55 56 1 0
55 57 1 0
55 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 63 1 0
61 62 2 0
18 19 1 0
19 20 1 1
19 21 1 0
21 22 1 0
22 23 1 0
23 25 1 0
23 24 2 0
19 26 1 0
26 27 1 0
27 28 1 0
28 30 1 0
28 29 2 0
14 31 1 0
31 32 1 6
31 33 1 0
33 34 1 0
34 36 1 0
34 35 2 0
31 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 42 1 0
40 41 2 0
9 10 1 0
37 12 1 0
26 16 1 0
58 3 1 0
49 7 1 0
11 68 1 0
11 69 1 0
11 70 1 0
13 71 1 0
15 72 1 0
15 73 1 0
15 74 1 0
16 75 1 6
1 64 1 0
1 65 1 0
1 66 1 0
6 67 1 0
44100 1 0
44101 1 0
44102 1 0
45103 1 0
45104 1 0
48105 1 0
49106 1 1
50107 1 0
50108 1 0
51109 1 0
51110 1 0
54111 1 0
56112 1 0
56113 1 0
56114 1 0
57115 1 0
57116 1 0
57117 1 0
58118 1 1
59119 1 0
59120 1 0
60121 1 0
60122 1 0
63123 1 0
20 76 1 0
20 77 1 0
20 78 1 0
21 79 1 0
21 80 1 0
22 81 1 0
22 82 1 0
25 83 1 0
26 84 1 6
27 85 1 0
27 86 1 0
30 87 1 0
32 88 1 0
32 89 1 0
32 90 1 0
33 91 1 0
33 92 1 0
36 93 1 0
37 94 1 1
38 95 1 0
38 96 1 0
39 97 1 0
39 98 1 0
42 99 1 0
M END
3D SDF for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)
Mrv1652309072214502D
63 67 0 0 1 0 999 V2000
1.8925 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 -0.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4523 -0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8148 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2220 -1.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5846 -2.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9436 -3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4344 -3.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 -3.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 -2.7226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -3.0056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1344 -3.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1081 -2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 -1.2286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0845 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 0.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 0.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 -2.0530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6653 -2.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 -2.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 -1.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -3.8301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0918 -3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7726 -4.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -4.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 -5.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 -4.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 -4.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9912 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8039 -4.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 -5.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 -6.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8996 -5.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4014 -2.1246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4311 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2245 -2.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5870 -2.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4100 -2.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 -3.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5437 -1.3119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2848 -0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3414 -0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0825 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1391 1.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7670 -0.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1576 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 1.2212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0797 1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 3.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 3.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 4.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 4 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
2 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
19 26 1 0 0 0 0
16 26 1 0 0 0 0
26 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
14 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 6 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
31 37 1 0 0 0 0
12 37 1 0 0 0 0
37 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
9 43 1 0 0 0 0
43 44 1 1 0 0 0
43 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
43 49 1 0 0 0 0
7 49 1 0 0 0 0
49 50 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
5 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
55 58 1 0 0 0 0
3 58 1 0 0 0 0
58 59 1 1 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
M END
> <DATABASE_ID>
NP0250100
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1=C2N[C@@](C)(C3N=C(C(C)=C4N=C(C=C5N=C1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]2CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1
> <INCHI_KEY>
MYMATQFDUQLSCD-OITBRVLESA-N
> <FORMULA>
C45H60N4O14
> <MOLECULAR_WEIGHT>
880.989
> <EXACT_MASS>
880.410602628
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
91.66795568934293
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1R,3R,4R,8S,13S,14S,18S,19S)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid
> <JCHEM_LOGP>
0.6459510515980811
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
3.7629896349336875
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.386519138923358
> <JCHEM_PKA_STRONGEST_BASIC>
8.708396748548301
> <JCHEM_POLAR_SURFACE_AREA>
310.21
> <JCHEM_REFRACTIVITY>
225.64510000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,3R,4R,8S,13S,14S,18S,19S)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)PDB for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 3.533 1.054 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.686 0.033 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.991 0.851 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 7.172 -0.138 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 8.477 0.680 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.178 -0.344 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.854 -1.728 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 9.748 -2.799 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 10.425 -4.182 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.228 -5.766 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.144 -7.004 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.782 -6.295 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 6.832 -5.082 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 5.386 -5.611 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.984 -6.249 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.935 -4.255 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 4.795 -2.977 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 3.845 -1.765 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.399 -2.293 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.024 -0.799 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.874 -2.509 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.076 -1.297 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.500 0.132 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.450 1.344 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 2.024 0.348 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 2.454 -3.832 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 1.242 -4.782 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.187 -4.207 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.399 -5.156 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -0.403 -2.682 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 5.441 -7.150 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 3.905 -7.044 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.175 -8.666 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.729 -9.195 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 3.463 -10.712 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 2.548 -8.206 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 6.922 -7.572 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.450 -9.019 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.967 -9.284 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.496 -10.731 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 8.507 -11.912 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 11.013 -10.997 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 11.949 -3.966 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.005 -5.505 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.486 -4.072 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.162 -5.455 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 15.699 -5.561 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 13.303 -6.733 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 12.215 -2.449 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.598 -1.772 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 13.704 -0.236 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 15.087 0.441 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 15.193 1.977 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 16.365 -0.419 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 8.103 2.174 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.047 3.713 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.628 2.390 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.566 2.280 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.749 3.585 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.470 4.945 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.653 6.250 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 4.114 6.195 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 6.374 7.611 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 18 CONECT 3 2 4 58 CONECT 4 3 5 CONECT 5 4 6 55 CONECT 6 5 7 CONECT 7 6 8 49 CONECT 8 7 9 CONECT 9 8 10 43 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 37 CONECT 13 12 14 CONECT 14 13 15 16 31 CONECT 15 14 CONECT 16 14 17 26 CONECT 17 16 18 CONECT 18 17 2 19 CONECT 19 18 20 21 26 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 CONECT 26 19 16 27 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 14 32 33 37 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 31 12 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 9 44 45 49 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 43 7 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 5 56 57 58 CONECT 56 55 CONECT 57 55 CONECT 58 55 3 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 MASTER 0 0 0 0 0 0 0 0 63 0 134 0 END 3D PDB for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)SMILES for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)CC1=C2N[C@@](C)(C3N=C(C(C)=C4N=C(C=C5N=C1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]2CCC(O)=O INCHI for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1 Structure for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid)3D Structure for NP0250100 (3-[(1r,3r,4r,8s,13s,14s,18s,19s)-4,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-8-yl]propanoic acid) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C45H60N4O14 | |||||||||||||||
| Average Mass | 880.9890 Da | |||||||||||||||
| Monoisotopic Mass | 880.41060 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC1=C2N[C@@](C)(C3N=C(C(C)=C4N=C(C=C5N=C1[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]2CCC(O)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1 | |||||||||||||||
| InChI Key | MYMATQFDUQLSCD-OITBRVLESA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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