Showing NP-Card for (1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate (NP0199556)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-04 18:13:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-04 18:13:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0199556 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate)
Mrv1652304282216572D
62 67 0 0 1 0 999 V2000
0.9115 -1.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 -0.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 -1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -1.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5877 -0.6198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4510 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8826 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 0.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7733 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7843 -2.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4073 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4706 -0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 -2.8002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3437 -3.4847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6309 -3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8516 -4.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 -4.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -3.5042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2878 -3.6243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7551 -2.9893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0343 -2.2034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4431 -1.5636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7406 -0.7649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9033 -3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3833 -4.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5533 -5.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 -6.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 -6.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8393 -4.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5181 -3.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 1 1 1 0 0 0
6 5 1 1 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 6 0 0 0
23 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
6 28 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
27 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
26 42 1 0 0 0 0
5 42 1 0 0 0 0
42 43 1 6 0 0 0
7 43 1 0 0 0 0
42 44 1 0 0 0 0
23 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 1 0 0 0
26 47 1 6 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
25 52 1 6 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
24 56 1 1 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
19 60 1 1 0 0 0
18 61 1 6 0 0 0
7 62 1 6 0 0 0
M END
3D MOL for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
0.0012 -0.0176 -4.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -1.0469 -3.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 -2.2739 -4.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 -0.7385 -2.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3440 -1.6997 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 -1.1678 -0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1098 -0.6326 -0.2717 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0068 -0.7892 0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2226 -1.3823 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 -1.5422 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4333 1.2761 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 1.6090 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9498 1.4636 -2.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5071 2.4153 -2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0880 2.8639 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 2.8146 -1.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 3.3131 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 4.4708 -1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5920 2.7187 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 3.5708 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0774 3.1870 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6481 1.9579 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 1.1994 0.4189 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1849 1.5110 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9495 0.7504 -2.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3190 -1.1950 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9554 0.3875 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0497 -3.4521 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 -6.6948 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7878 0.8106 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 1.3146 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 -0.1273 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 -0.6870 3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
43 42 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 2 0
50 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 2 0
55 6 1 0
6 5 1 6
5 4 1 0
4 2 1 0
2 1 1 0
2 3 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
12 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 2 0
23 28 1 0
28 29 1 6
29 30 1 0
30 31 1 6
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 41 2 0
41 40 1 0
40 39 2 0
39 38 1 0
38 37 2 0
28 60 1 0
60 61 1 0
60 62 1 1
41 42 1 0
60 49 1 0
28 6 1 0
37 36 1 0
21 16 1 0
30 22 1 0
43 92 1 0
43 93 1 0
43 94 1 0
42 91 1 6
44 95 1 6
45 96 1 0
45 97 1 0
45 98 1 0
49 99 1 1
50100 1 6
53101 1 0
53102 1 0
53103 1 0
55104 1 1
58105 1 0
58106 1 0
58107 1 0
5 66 1 0
5 67 1 0
1 63 1 0
1 64 1 0
1 65 1 0
7 68 1 6
10 69 1 0
10 70 1 0
10 71 1 0
12 72 1 6
17 73 1 0
18 74 1 0
19 75 1 0
20 76 1 0
21 77 1 0
22 78 1 1
23 79 1 1
26 80 1 0
26 81 1 0
26 82 1 0
31 83 1 0
31 84 1 0
31 85 1 0
32 86 1 0
32 87 1 0
39 90 1 0
38 89 1 0
37 88 1 0
61108 1 0
61109 1 0
61110 1 0
62111 1 0
M END
3D SDF for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate)
Mrv1652304282216572D
62 67 0 0 1 0 999 V2000
0.9115 -1.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 -0.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 -1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -1.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5877 -0.6198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4510 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8826 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 0.0705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7733 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7843 -2.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4073 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4706 -0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 -2.8002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3437 -3.4847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6309 -3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8516 -4.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 -4.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -3.5042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2878 -3.6243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7551 -2.9893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0343 -2.2034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4431 -1.5636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7406 -0.7649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7378 0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 1.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 1.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 1.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1736 0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9066 1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 2.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 2.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 -1.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 -0.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 -0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 -2.0346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6446 -1.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 -2.7166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1008 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 -3.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 -2.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -3.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 -3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 -2.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 -4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0303 -3.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -4.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 -3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3833 -4.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5533 -5.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 -6.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 -6.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8393 -4.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5181 -3.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
5 1 1 1 0 0 0
6 5 1 1 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 6 0 0 0
23 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
6 28 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
27 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
26 42 1 0 0 0 0
5 42 1 0 0 0 0
42 43 1 6 0 0 0
7 43 1 0 0 0 0
42 44 1 0 0 0 0
23 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 1 0 0 0
26 47 1 6 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
25 52 1 6 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
24 56 1 1 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
19 60 1 1 0 0 0
18 61 1 6 0 0 0
7 62 1 6 0 0 0
M END
> <DATABASE_ID>
NP0199556
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1[C@@H](C)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C4=CC=CC=C4)[C@H]4[C@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=C1N=CC=C3)[C@@]2(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31+,32-,33?,34-,35+,36+,40-,41+,42-,43-/m1/s1
> <INCHI_KEY>
KEGLSEMSUHHFTM-SYMMLACFSA-N
> <FORMULA>
C43H49NO18
> <MOLECULAR_WEIGHT>
867.854
> <EXACT_MASS>
867.294963742
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
84.69884153699111
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,13R,14R,17R,18S,19R,20R,21R,22S,23S,24S,25S)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-22-yl benzoate
> <ALOGPS_LOGP>
2.75
> <JCHEM_LOGP>
1.8111955333333314
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735276400648019
> <JCHEM_PKA_STRONGEST_BASIC>
2.611835407311588
> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994
> <JCHEM_REFRACTIVITY>
203.46710000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,13R,14R,17R,18S,19R,20R,21R,22S,23S,24S,25S)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-22-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate)PDB for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 O UNK 0 1.701 -2.559 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 0.154 -1.859 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 0.634 -0.428 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 -1.440 -1.879 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.212 -2.535 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.964 -1.157 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.575 -1.228 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.381 0.145 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 6.952 0.132 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 8.180 -0.850 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 8.910 0.612 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 9.049 -2.156 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.342 -3.668 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 10.797 -4.170 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 11.960 -3.161 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.668 -1.649 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.212 -1.146 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.019 -5.227 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.108 -6.505 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.778 -7.336 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 7.190 -8.897 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 5.215 -7.497 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 3.952 -6.541 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.404 -6.765 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.409 -5.580 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.931 -4.113 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.827 -2.919 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.383 -1.428 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 1.377 0.436 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 0.849 2.173 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 1.958 3.361 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.895 2.351 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.191 1.519 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.559 2.226 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.631 3.764 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.335 4.596 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.967 3.889 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.029 -2.976 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.628 -1.944 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.296 -1.839 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.008 -0.530 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.557 -3.798 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 4.937 -2.838 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 4.468 -5.071 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.788 -4.225 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 5.709 -5.961 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 0.414 -5.120 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.000 -6.193 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.623 -6.486 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.860 -5.350 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.255 -8.197 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 0.057 -6.780 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.755 -7.531 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.764 -9.198 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.553 -7.121 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 2.582 -8.536 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 2.899 -10.217 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 4.114 -11.260 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 2.107 -11.629 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 9.033 -7.839 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 10.300 -6.233 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 3.911 0.252 0.000 0.00 0.00 C+0 CONECT 1 2 5 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 CONECT 5 1 6 42 CONECT 6 5 7 28 CONECT 7 6 8 43 62 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 17 CONECT 13 12 14 18 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 12 CONECT 18 13 19 61 CONECT 19 18 20 60 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 44 CONECT 24 23 25 56 CONECT 25 24 26 52 CONECT 26 25 27 42 47 CONECT 27 26 28 38 CONECT 28 27 6 29 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 37 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 32 CONECT 38 27 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 26 5 43 44 CONECT 43 42 7 CONECT 44 42 23 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 26 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 25 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 24 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 19 CONECT 61 18 CONECT 62 7 MASTER 0 0 0 0 0 0 0 0 62 0 134 0 END 3D PDB for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate)SMILES for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate)C[C@@H]1[C@@H](C)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C4=CC=CC=C4)[C@H]4[C@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=C1N=CC=C3)[C@@]2(C)O INCHI for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate)InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31+,32-,33?,34-,35+,36+,40-,41+,42-,43-/m1/s1 Structure for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate)3D Structure for NP0199556 ((1r,3s,13r,14r,17r,18s,19r,20r,21r,22s,23s,24s,25s)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl benzoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49NO18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 867.8540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.29496 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,13R,14R,17R,18S,19R,20R,21R,22S,23S,24S,25S)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-22-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,13R,14R,17R,18S,19R,20R,21R,22S,23S,24S,25S)-18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7(12),8,10-trien-22-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1[C@@H](C)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C4=CC=CC=C4)[C@H]4[C@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=C1N=CC=C3)[C@@]2(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31+,32-,33?,34-,35+,36+,40-,41+,42-,43-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KEGLSEMSUHHFTM-SYMMLACFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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