Showing NP-Card for Pseudodesmin A (NP0333713)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-08-08 17:45:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-16 10:46:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333713 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3192 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pseudodesmin A | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333713 (Pseudodesmin A)
Mrv2104 04222320182D
79 79 0 0 1 0 999 V2000
-1.3357 3.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 2.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2660 2.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5348 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 3.7488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 4.3433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4204 5.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1516 5.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 4.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 4.7396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9821 4.5415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7533 5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 4.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 6.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 5.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 4.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 5.5323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6982 6.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 6.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7279 5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9567 4.5415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 4.3433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3296 4.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1304 4.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3592 3.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7024 5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 3.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 2.9562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 3.1544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8423 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6431 2.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 2.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 2.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8974 1.3709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3253 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 1.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 1.9654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0772 1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 3.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 1.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 3.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 5.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 5.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 3.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3471 2.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 1.7672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4798 1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8526 1.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4247 0.9746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2255 1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5984 0.7765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8272 1.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1704 0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9713 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5433 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3442 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9162 -0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2891 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4543 1.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8230 0.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4501 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0221 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9925 -0.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 -1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 1 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
7 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 6 0 0 0
13 14 1 1 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 0 0 0 0
20 21 1 6 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 6 0 0 0
32 33 1 1 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 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
38 41 1 1 0 0 0
37 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 0 0 0 0
4 44 1 0 0 0 0
44 45 1 6 0 0 0
42 46 2 0 0 0 0
35 47 2 0 0 0 0
30 48 2 0 0 0 0
23 49 2 0 0 0 0
18 50 2 0 0 0 0
11 51 2 0 0 0 0
5 52 2 0 0 0 0
53 2 1 0 0 0 0
53 54 1 1 0 0 0
54 55 1 0 0 0 0
56 55 1 0 0 0 0
56 57 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
60 59 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
58 69 2 0 0 0 0
56 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
55 74 2 0 0 0 0
53 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
M END
3D SDF for NP0333713 (Pseudodesmin A)
Mrv2104 04222320182D
79 79 0 0 1 0 999 V2000
-1.3357 3.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 2.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2660 2.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5348 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 3.7488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 4.3433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4204 5.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1516 5.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 4.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 4.7396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9821 4.5415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7533 5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 4.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 6.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 5.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 4.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 5.5323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6982 6.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 6.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7279 5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9567 4.5415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 4.3433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3296 4.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1304 4.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3592 3.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7024 5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 3.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 2.9562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 3.1544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8423 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6431 2.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 2.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 2.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8974 1.3709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3253 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 1.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 1.9654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0772 1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 3.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 1.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 3.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 5.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 5.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 3.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3471 2.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 1.7672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4798 1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8526 1.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4247 0.9746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2255 1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5984 0.7765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8272 1.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1704 0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9713 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5433 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3442 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9162 -0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2891 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4543 1.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8230 0.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4501 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0221 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9925 -0.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 -1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 1 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
7 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 6 0 0 0
13 14 1 1 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 0 0 0 0
20 21 1 6 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 6 0 0 0
32 33 1 1 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 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
38 41 1 1 0 0 0
37 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 0 0 0 0
4 44 1 0 0 0 0
44 45 1 6 0 0 0
42 46 2 0 0 0 0
35 47 2 0 0 0 0
30 48 2 0 0 0 0
23 49 2 0 0 0 0
18 50 2 0 0 0 0
11 51 2 0 0 0 0
5 52 2 0 0 0 0
53 2 1 0 0 0 0
53 54 1 1 0 0 0
54 55 1 0 0 0 0
56 55 1 0 0 0 0
56 57 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
60 59 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
58 69 2 0 0 0 0
56 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
55 74 2 0 0 0 0
53 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
M END
> <DATABASE_ID>
NP0333713
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC1=O)C(C)C)[C@@H](C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C54H96N10O15/c1-13-15-16-17-18-19-34(67)25-42(69)56-36(22-28(3)4)47(71)57-35(20-21-41(55)68)46(70)64-45-33(12)79-54(78)44(32(11)14-2)63-51(75)40(27-66)61-48(72)37(23-29(5)6)58-50(74)39(26-65)60-49(73)38(24-30(7)8)59-52(76)43(31(9)10)62-53(45)77/h28-40,43-45,65-67H,13-27H2,1-12H3,(H2,55,68)(H,56,69)(H,57,71)(H,58,74)(H,59,76)(H,60,73)(H,61,72)(H,62,77)(H,63,75)(H,64,70)/t32-,33+,34+,35+,36-,37-,38?,39+,40?,43+,44-,45?/m0/s1
> <INCHI_KEY>
SBKWAHPUHRUGMG-QQJLHEGNSA-N
> <FORMULA>
C54H96N10O15
> <MOLECULAR_WEIGHT>
1125.417
> <EXACT_MASS>
1124.705662431
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
121.46524700017144
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-2-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]pentanediamide
> <JCHEM_LOGP>
0.29180125200000184
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.5723220335039
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.187021241737488
> <JCHEM_POLAR_SURFACE_AREA>
391.9799999999999
> <JCHEM_REFRACTIVITY>
288.45300000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-18-isopropyl-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-2-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333713 (Pseudodesmin A)HEADER PROTEIN 22-APR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-APR-23 0 HETATM 1 O UNK 0 -2.493 5.888 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -2.066 4.409 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -0.571 4.039 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 0.497 5.148 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.998 5.518 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.426 6.998 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.358 8.108 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.785 9.587 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.283 10.697 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.280 9.957 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.137 7.738 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 2.205 8.847 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 3.700 8.477 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.273 9.957 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.778 10.327 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.710 9.217 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.351 11.806 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.768 9.587 0.000 0.00 0.00 C+0 HETATM 19 N UNK 0 6.263 9.217 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 7.330 10.327 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.903 11.806 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 7.971 12.916 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 8.825 9.957 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 9.252 8.477 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 10.747 8.108 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.815 9.217 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.310 8.847 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.737 7.368 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.378 9.957 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.175 6.628 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 10.107 5.518 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 8.612 5.888 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.039 4.409 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 10.534 4.039 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 7.544 4.778 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 6.049 5.148 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 4.981 4.039 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.408 2.559 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.341 1.449 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.768 -0.030 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.903 2.189 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.486 4.409 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 2.419 3.299 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 0.924 3.669 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.144 2.559 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 3.059 5.888 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 7.971 3.299 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 12.669 6.258 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 9.893 11.067 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 4.341 11.067 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 1.564 6.258 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -2.515 5.248 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.134 3.299 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 -4.629 3.669 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.697 2.559 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.192 2.929 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 -8.259 1.819 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 -9.754 2.189 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.822 1.079 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.317 1.449 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -12.744 2.929 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -13.385 0.340 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -14.880 0.710 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -15.948 -0.400 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -17.442 -0.030 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -18.510 -1.140 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -20.005 -0.770 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -21.073 -1.880 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -10.181 3.669 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -7.619 4.409 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.551 5.518 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.978 6.998 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.056 5.148 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.270 1.079 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -2.707 1.819 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.775 0.710 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.348 -0.770 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 -1.853 -1.140 0.000 0.00 0.00 N+0 HETATM 79 O UNK 0 -4.415 -1.880 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 53 CONECT 3 2 4 CONECT 4 3 5 44 CONECT 5 4 6 52 CONECT 6 5 7 CONECT 7 6 8 11 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 7 12 51 CONECT 12 11 13 CONECT 13 12 14 18 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 CONECT 18 13 19 50 CONECT 19 18 20 CONECT 20 19 21 23 CONECT 21 20 22 CONECT 22 21 CONECT 23 20 24 49 CONECT 24 23 25 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 25 31 48 CONECT 31 30 32 CONECT 32 31 33 35 CONECT 33 32 34 CONECT 34 33 CONECT 35 32 36 47 CONECT 36 35 37 CONECT 37 36 38 42 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 39 CONECT 41 38 CONECT 42 37 43 46 CONECT 43 42 44 CONECT 44 43 4 45 CONECT 45 44 CONECT 46 42 CONECT 47 35 CONECT 48 30 CONECT 49 23 CONECT 50 18 CONECT 51 11 CONECT 52 5 CONECT 53 2 54 75 CONECT 54 53 55 CONECT 55 54 56 74 CONECT 56 55 57 70 CONECT 57 56 58 CONECT 58 57 59 69 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 CONECT 69 58 CONECT 70 56 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 55 CONECT 75 53 76 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 MASTER 0 0 0 0 0 0 0 0 79 0 158 0 END SMILES for NP0333713 (Pseudodesmin A)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC1=O)C(C)C)[C@@H](C)CC INCHI for NP0333713 (Pseudodesmin A)InChI=1S/C54H96N10O15/c1-13-15-16-17-18-19-34(67)25-42(69)56-36(22-28(3)4)47(71)57-35(20-21-41(55)68)46(70)64-45-33(12)79-54(78)44(32(11)14-2)63-51(75)40(27-66)61-48(72)37(23-29(5)6)58-50(74)39(26-65)60-49(73)38(24-30(7)8)59-52(76)43(31(9)10)62-53(45)77/h28-40,43-45,65-67H,13-27H2,1-12H3,(H2,55,68)(H,56,69)(H,57,71)(H,58,74)(H,59,76)(H,60,73)(H,61,72)(H,62,77)(H,63,75)(H,64,70)/t32-,33+,34+,35+,36-,37-,38?,39+,40?,43+,44-,45?/m0/s1 3D Structure for NP0333713 (Pseudodesmin A) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H96N10O15 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1125.4170 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1124.70566 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-2-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-18-isopropyl-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-2-[(2S)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC1=O)C(C)C)[C@@H](C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H96N10O15/c1-13-15-16-17-18-19-34(67)25-42(69)56-36(22-28(3)4)47(71)57-35(20-21-41(55)68)46(70)64-45-33(12)79-54(78)44(32(11)14-2)63-51(75)40(27-66)61-48(72)37(23-29(5)6)58-50(74)39(26-65)60-49(73)38(24-30(7)8)59-52(76)43(31(9)10)62-53(45)77/h28-40,43-45,65-67H,13-27H2,1-12H3,(H2,55,68)(H,56,69)(H,57,71)(H,58,74)(H,59,76)(H,60,73)(H,61,72)(H,62,77)(H,63,75)(H,64,70)/t32-,33+,34+,35+,36-,37-,38?,39+,40?,43+,44-,45?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SBKWAHPUHRUGMG-QQJLHEGNSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
