Showing NP-Card for (1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate (NP0176422)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-03 14:05:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-03 14:05:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0176422 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate is found in Euonymus fortunei. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)
Mrv1652309032216052D
62 67 0 0 1 0 999 V2000
4.5162 -1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6651 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9336 -1.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 0.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 0.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0482 0.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3622 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 -1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -1.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 1.0350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1094 1.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 3.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7662 2.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4569 1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 1.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3211 1.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6716 0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2230 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 2.7399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7362 3.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.3872 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6442 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 -0.4172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3124 -1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -0.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4796 1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 0.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1184 -0.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 -1.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1458 -2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -3.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1449 -3.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 -2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 1.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6620 2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0754 2.6810 0.0000 O 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
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
6 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
17 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 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 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
44 43 1 6 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
45 50 1 0 0 0 0
6 50 1 0 0 0 0
50 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
54 59 1 0 0 0 0
44 60 1 0 0 0 0
23 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 6 0 0 0
M END
3D MOL for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
-1.3372 0.5493 -4.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3027 0.4427 -3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 0.5726 -3.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 0.2023 -2.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 0.0984 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -0.1743 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2545 1.0151 0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5344 1.1675 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6796 1.3241 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 1.3087 2.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 1.4986 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0813 1.6329 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3815 1.8104 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6433 1.8572 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5544 1.7192 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2715 1.5439 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 2.2719 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.6164 5.3979 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8696 2.2439 1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9461 2.9019 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 2.8496 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3278 2.7771 -0.1274 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.0219 1.7980 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 0.4442 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 -0.1828 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4587 0.6715 -3.4661 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 0.3019 -4.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6367 -1.0379 -5.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 -1.9293 -4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -1.5319 -2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4442 -2.5865 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3567 -2.9999 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9297 -2.4011 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 -0.9193 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1095 -1.3020 2.1632 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6340 -1.4224 3.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 -1.5293 4.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3185 -4.0689 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6660 0.5965 3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9728 0.5106 2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
27 26 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 1
40 42 1 0
43 42 1 6
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
44 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 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
7 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
17 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
22 60 1 0
60 61 1 0
60 62 1 1
24 26 1 0
35 30 1 0
49 40 1 0
16 11 1 0
6 43 1 0
60 43 1 0
27 80 1 0
27 81 1 0
27 82 1 0
26 79 1 1
28 83 1 0
28 84 1 0
29 85 1 0
29 86 1 0
32 87 1 0
33 88 1 0
34 89 1 0
39 90 1 0
39 91 1 0
41 92 1 0
41 93 1 0
41 94 1 0
44 95 1 1
47 96 1 0
47 97 1 0
47 98 1 0
49 99 1 1
50100 1 6
53101 1 0
53102 1 0
53103 1 0
55104 1 6
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 1
12 69 1 0
13 70 1 0
14 71 1 0
15 72 1 0
16 73 1 0
17 74 1 6
20 75 1 0
20 76 1 0
20 77 1 0
22 78 1 1
61108 1 0
61109 1 0
61110 1 0
62111 1 0
M END
3D SDF for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)
Mrv1652309032216052D
62 67 0 0 1 0 999 V2000
4.5162 -1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6651 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9336 -1.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 0.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 0.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0482 0.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3622 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 -1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -1.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 1.0350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1094 1.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 3.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7662 2.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4569 1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 1.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3211 1.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6716 0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2230 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 2.7399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7362 3.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7421 3.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7828 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9949 -0.4172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3124 -1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1992 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -0.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 0.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 1.1906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2604 0.3852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1915 0.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 0.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1184 -0.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 -1.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1458 -2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -3.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1449 -3.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 -2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 1.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6620 2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0754 2.6810 0.0000 O 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
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
6 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
17 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 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 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
44 43 1 6 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
45 50 1 0 0 0 0
6 50 1 0 0 0 0
50 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
54 59 1 0 0 0 0
44 60 1 0 0 0 0
23 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 6 0 0 0
M END
> <DATABASE_ID>
NP0176422
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1CCC2=NC=CC=C2C(=O)OC[C@@]2(C)O[C@]34[C@H](OC(C)=O)C2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(=O)C2=CC=CC=C2)[C@@H](OC(C)=O)[C@H](OC1=O)[C@]4(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(59-26(6)49)42(20-54-22(2)45)36(61-38(51)27-13-10-9-11-14-27)32(57-24(4)47)34(60-37(21)50)41(8,53)43(42,62-40)33(30)58-25(5)48/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30?,31-,32+,33?,34+,35-,36-,40-,41+,42+,43+/m1/s1
> <INCHI_KEY>
WQXGLECMNMWOGT-XNSYBBTKSA-N
> <FORMULA>
C43H49NO18
> <MOLECULAR_WEIGHT>
867.854
> <EXACT_MASS>
867.294963742
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
84.17628398223171
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3S,15R,18S,19R,20S,21S,22S,23R,25R,26S)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate
> <JCHEM_LOGP>
1.712777919999998
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73527634279143
> <JCHEM_PKA_STRONGEST_BASIC>
2.717391678577959
> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994
> <JCHEM_REFRACTIVITY>
203.49359999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,15R,18S,19R,20S,21S,22S,23R,25R,26S)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)PDB for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)HEADER PROTEIN 03-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-SEP-22 0 HETATM 1 C UNK 0 8.430 -2.197 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.842 -1.294 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 7.343 -3.012 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 5.159 0.076 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 3.380 0.223 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.253 1.510 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.823 1.063 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 4.409 -1.163 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 3.334 -2.642 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.990 -4.293 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 1.804 -2.385 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 4.972 1.932 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 5.804 3.564 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 6.978 5.007 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.557 6.856 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 8.897 4.628 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 4.586 3.674 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.214 3.346 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 4.333 2.630 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 5.900 2.538 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.750 3.847 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 6.854 1.381 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 1.915 3.142 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 2.283 4.802 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 3.922 5.114 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.241 6.632 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.344 5.903 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 6.934 5.852 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 7.802 4.512 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 8.852 5.953 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.189 2.954 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.669 3.380 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.778 2.312 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.408 0.817 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 8.928 0.391 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 7.819 1.459 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.802 0.118 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.370 -0.654 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 3.724 -0.779 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.316 -2.431 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.239 0.065 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 0.616 -0.587 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 0.906 1.393 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.604 2.222 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.486 0.719 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.224 0.764 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.836 1.159 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.629 2.535 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.214 0.321 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 1.005 0.299 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 0.221 -1.560 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.869 -3.060 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.476 -3.319 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 0.272 -4.353 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.780 -4.667 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 2.263 -6.129 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 1.237 -7.278 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.270 -6.965 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.753 -5.503 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.366 3.421 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.236 3.886 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.141 5.005 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 23 50 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 7 13 17 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 12 18 25 CONECT 18 17 19 23 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 18 6 24 60 CONECT 24 23 25 CONECT 25 24 17 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 31 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 60 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 45 6 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 44 23 61 62 CONECT 61 60 CONECT 62 60 MASTER 0 0 0 0 0 0 0 0 62 0 134 0 END 3D PDB for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)SMILES for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)C[C@@H]1CCC2=NC=CC=C2C(=O)OC[C@@]2(C)O[C@]34[C@H](OC(C)=O)C2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(=O)C2=CC=CC=C2)[C@@H](OC(C)=O)[C@H](OC1=O)[C@]4(C)O INCHI for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(59-26(6)49)42(20-54-22(2)45)36(61-38(51)27-13-10-9-11-14-27)32(57-24(4)47)34(60-37(21)50)41(8,53)43(42,62-40)33(30)58-25(5)48/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30?,31-,32+,33?,34+,35-,36-,40-,41+,42+,43+/m1/s1 Structure for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)3D Structure for NP0176422 ((1s,3s,15r,18s,19r,20s,21s,22s,23r,25r,26s)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49NO18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 867.8540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.29496 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3S,15R,18S,19R,20S,21S,22S,23R,25R,26S)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3S,15R,18S,19R,20S,21S,22S,23R,25R,26S)-19,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1CCC2=NC=CC=C2C(=O)OC[C@@]2(C)O[C@]34[C@H](OC(C)=O)C2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(=O)C2=CC=CC=C2)[C@@H](OC(C)=O)[C@H](OC1=O)[C@]4(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(59-26(6)49)42(20-54-22(2)45)36(61-38(51)27-13-10-9-11-14-27)32(57-24(4)47)34(60-37(21)50)41(8,53)43(42,62-40)33(30)58-25(5)48/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30?,31-,32+,33?,34+,35-,36-,40-,41+,42+,43+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WQXGLECMNMWOGT-XNSYBBTKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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