Showing NP-Card for 31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone (NP0194036)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-04 11:37:03 UTC | |||||||||||||||
| Updated at | 2022-09-04 11:37:03 UTC | |||||||||||||||
| NP-MRD ID | NP0194036 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone | |||||||||||||||
| Description | 31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone is found in Dolabella auricularia. | |||||||||||||||
| Structure |  MOL for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone)
Mrv1652309042213372D
75 77 0 0 0 0 999 V2000
16.3148 12.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5883 11.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5637 11.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2655 10.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8372 10.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1614 9.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9460 10.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3450 9.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1625 9.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3820 8.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2062 8.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5862 7.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6503 9.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2713 7.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0756 7.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0163 6.7489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7749 6.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6254 6.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3139 5.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0518 5.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7403 5.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1110 5.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7073 4.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4897 4.8346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1110 4.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7868 3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9651 3.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7815 4.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0091 4.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2286 3.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1974 3.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2713 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3724 3.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2984 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5498 2.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9730 2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5606 4.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3411 3.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7882 4.4114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6047 3.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7830 3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4587 4.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 4.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4587 5.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8624 4.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9443 6.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5534 6.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7948 6.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6963 5.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1347 6.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2985 7.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1877 8.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 9.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4083 9.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6237 10.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7326 10.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0061 11.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1871 11.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 11.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7572 12.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4246 12.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0015 13.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1679 12.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8780 13.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9632 13.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7849 13.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6065 13.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7539 13.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4018 12.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6917 13.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1451 12.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8126 12.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3554 12.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3827 11.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0277 11.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
39 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
66 65 1 4 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
5 74 1 0 0 0 0
74 75 1 0 0 0 0
M END
3D MOL for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone)3D SDF for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone)
Mrv1652309042213372D
75 77 0 0 0 0 999 V2000
16.3148 12.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5883 11.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5637 11.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2655 10.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8372 10.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1614 9.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9460 10.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3450 9.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1625 9.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3820 8.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2062 8.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5862 7.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6503 9.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2713 7.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0756 7.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0163 6.7489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7749 6.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6254 6.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3139 5.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0518 5.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7403 5.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1110 5.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7073 4.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4897 4.8346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1110 4.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7868 3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9651 3.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7815 4.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0091 4.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2286 3.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1974 3.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2713 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3724 3.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2984 3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5498 2.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9730 2.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5606 4.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3411 3.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7882 4.4114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6047 3.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7830 3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4587 4.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 4.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4587 5.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8624 4.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9443 6.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5534 6.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7948 6.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6963 5.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1347 6.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2985 7.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1877 8.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 9.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4083 9.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6237 10.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7326 10.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0061 11.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1871 11.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 11.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7572 12.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4246 12.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0015 13.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1679 12.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8780 13.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9632 13.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7849 13.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6065 13.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7539 13.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4018 12.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6917 13.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1451 12.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8126 12.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3554 12.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3827 11.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0277 11.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
39 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
66 65 1 4 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
5 74 1 0 0 0 0
74 75 1 0 0 0 0
M END
> <DATABASE_ID>
NP0194036
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(C)C1N(C)C(=O)CC(=O)C(C)=CCC(C)C(C)OC(=O)C(C)C(O)CCCC(OC(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(COC)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C56H94N6O13/c1-18-35(8)49-53(69)60(16)47(33(4)5)52(68)57(13)42(31-73-17)51(67)61-28-20-22-40(61)50(66)59(15)48(34(6)7)54(70)62-29-21-23-41(62)56(72)75-45(32(2)3)25-19-24-43(63)38(11)55(71)74-39(12)36(9)26-27-37(10)44(64)30-46(65)58(49)14/h27,32-36,38-43,45,47-49,63H,18-26,28-31H2,1-17H3
> <INCHI_KEY>
SWGIYHCDCQEEQO-UHFFFAOYSA-N
> <FORMULA>
C56H94N6O13
> <MOLECULAR_WEIGHT>
1059.397
> <EXACT_MASS>
1058.687887111
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
117.38964435877378
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
18-(butan-2-yl)-31-hydroxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15,35-tris(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0^{6,10}]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone
> <JCHEM_LOGP>
5.459159492333335
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.664576780130258
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.187234149455596
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4471981708138797
> <JCHEM_POLAR_SURFACE_AREA>
220.98999999999998
> <JCHEM_REFRACTIVITY>
283.9937000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0^{6,10}]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone)PDB for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone)HEADER PROTEIN 04-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-SEP-22 0 HETATM 1 C UNK 0 30.454 23.043 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 29.098 22.314 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 29.052 20.774 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 30.362 19.965 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 27.696 20.045 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 28.301 18.628 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 29.766 19.104 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 28.644 17.127 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 30.170 17.334 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 28.713 15.589 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 30.252 15.520 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 30.961 14.153 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 31.081 16.817 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 28.506 14.063 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 30.008 13.720 0.000 0.00 0.00 O+0 HETATM 16 N UNK 0 28.030 12.598 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 29.447 11.993 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 27.301 11.242 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 28.586 10.393 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 29.963 11.082 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 31.249 10.234 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 26.341 10.038 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 27.454 8.974 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 25.181 9.025 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 26.341 8.011 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 25.735 6.595 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 24.201 6.733 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 23.859 8.235 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.417 7.694 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 22.827 6.209 0.000 0.00 0.00 O+0 HETATM 31 N UNK 0 20.902 7.419 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 21.040 5.885 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 19.362 7.419 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 19.224 5.885 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.826 5.237 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.483 4.998 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 17.847 7.694 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 17.437 6.209 0.000 0.00 0.00 O+0 HETATM 39 N UNK 0 16.405 8.235 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 16.062 6.733 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 14.528 6.595 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 13.923 8.011 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 15.083 9.025 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.923 10.038 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 12.810 8.974 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 12.963 11.242 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 12.233 12.598 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 10.817 11.993 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.633 10.464 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 9.585 12.916 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 11.757 14.063 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.550 15.589 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 11.620 17.127 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 11.962 18.628 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 10.498 19.104 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 12.567 20.045 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.211 20.774 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 13.416 21.330 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 12.212 22.290 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 14.480 22.443 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 15.726 23.348 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 14.936 24.670 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 17.113 24.016 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 16.572 25.458 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 18.598 24.426 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 20.132 24.564 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 21.666 24.426 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 21.941 25.941 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 23.150 24.016 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 23.691 25.458 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 24.538 23.348 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 25.783 22.443 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 26.797 23.603 0.000 0.00 0.00 O+0 HETATM 74 N UNK 0 26.848 21.330 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 28.052 22.290 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 74 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 14 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 CONECT 14 10 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 22 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 CONECT 22 18 23 24 CONECT 23 22 CONECT 24 22 25 28 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 24 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 37 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 33 38 39 CONECT 38 37 CONECT 39 37 40 43 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 39 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 51 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 47 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 5 75 CONECT 75 74 MASTER 0 0 0 0 0 0 0 0 75 0 154 0 END 3D PDB for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone)SMILES for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone)CCC(C)C1N(C)C(=O)CC(=O)C(C)=CCC(C)C(C)OC(=O)C(C)C(O)CCCC(OC(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(COC)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C INCHI for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone)InChI=1S/C56H94N6O13/c1-18-35(8)49-53(69)60(16)47(33(4)5)52(68)57(13)42(31-73-17)51(67)61-28-20-22-40(61)50(66)59(15)48(34(6)7)54(70)62-29-21-23-41(62)56(72)75-45(32(2)3)25-19-24-43(63)38(11)55(71)74-39(12)36(9)26-27-37(10)44(64)30-46(65)58(49)14/h27,32-36,38-43,45,47-49,63H,18-26,28-31H2,1-17H3 Structure for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone)
3D Structure for NP0194036 (31-hydroxy-3,15,35-triisopropyl-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-(sec-butyl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C56H94N6O13 | |||||||||||||||
| Average Mass | 1059.3970 Da | |||||||||||||||
| Monoisotopic Mass | 1058.68789 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CCC(C)C1N(C)C(=O)CC(=O)C(C)=CCC(C)C(C)OC(=O)C(C)C(O)CCCC(OC(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(COC)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C | |||||||||||||||
| InChI Identifier | InChI=1S/C56H94N6O13/c1-18-35(8)49-53(69)60(16)47(33(4)5)52(68)57(13)42(31-73-17)51(67)61-28-20-22-40(61)50(66)59(15)48(34(6)7)54(70)62-29-21-23-41(62)56(72)75-45(32(2)3)25-19-24-43(63)38(11)55(71)74-39(12)36(9)26-27-37(10)44(64)30-46(65)58(49)14/h27,32-36,38-43,45,47-49,63H,18-26,28-31H2,1-17H3 | |||||||||||||||
| InChI Key | SWGIYHCDCQEEQO-UHFFFAOYSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
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| Chemical Taxonomy | ||||||||||||||||
| 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 | |||||||||||||||
| References | ||||||||||||||||
| General References |
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