Showing NP-Card for (1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate (NP0224222)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-06 02:31:57 UTC | |||||||||||||||
| Updated at | 2022-09-06 02:31:57 UTC | |||||||||||||||
| NP-MRD ID | NP0224222 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate | |||||||||||||||
| Description | (1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate is found in Tripterygium hypoglaucum and Tripterygium wilfordii. | |||||||||||||||
| Structure | MOL for NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate)
Mrv1652309062204322D
62 67 0 0 1 0 999 V2000
-2.1259 -4.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -3.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 -2.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 -2.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0889 -1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -1.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7732 -0.4386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5098 0.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 1.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 0.3463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6836 1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5753 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 3.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3719 0.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5044 -0.2339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1385 0.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.0345 0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7879 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8999 -2.3801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0704 -2.4997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2838 -3.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 -4.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 -4.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 -5.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 -1.8644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1298 -2.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3133 -4.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 -3.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 -1.5926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8683 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 -1.1493 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 6 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 6 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 6 0 0 0
18 19 1 6 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
18 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
17 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
50 55 1 0 0 0 0
6 55 1 0 0 0 0
55 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
49 60 1 0 0 0 0
28 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 1 0 0 0
M END
3D MOL for NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
-4.1069 -5.0255 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8454 -2.9419 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 -1.6051 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -1.1903 0.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0533 -1.2007 1.5666 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4515 -1.4800 1.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0832 -2.5830 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8886 0.1618 3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1336 2.1798 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4776 1.8684 2.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 2.7326 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5459 1.9533 -2.2219 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 1 0
14 16 2 0
12 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
18 28 1 0
28 29 1 1
29 30 1 0
30 31 1 1
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 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
41 36 1 0
30 17 1 0
27 22 1 0
43 92 1 0
43 93 1 0
43 94 1 0
42 91 1 1
44 95 1 1
45 96 1 0
45 97 1 0
45 98 1 0
49 99 1 6
50100 1 1
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 1
10 69 1 0
10 70 1 0
10 71 1 0
12 72 1 1
15 73 1 0
15 74 1 0
15 75 1 0
17 76 1 1
18 77 1 1
23 78 1 0
24 79 1 0
25 80 1 0
26 81 1 0
27 82 1 0
31 83 1 0
31 84 1 0
31 85 1 0
32 86 1 0
32 87 1 0
37 88 1 0
38 89 1 0
39 90 1 0
61108 1 0
61109 1 0
61110 1 0
62111 1 0
M END
3D SDF for NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate)
Mrv1652309062204322D
62 67 0 0 1 0 999 V2000
-2.1259 -4.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -3.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 -2.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 -2.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0889 -1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -1.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7732 -0.4386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.3710 0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6889 -0.9104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4283 -0.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 0.4659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9691 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 1.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 1.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 -1.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6148 -1.6774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2949 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -2.3616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6231 -3.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 -3.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -2.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8999 -2.3801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0704 -2.4997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2838 -3.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 -4.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 -4.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 -5.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 -1.8644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1298 -2.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3133 -4.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 -3.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 -1.5926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8683 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 -1.1493 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 6 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 6 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 6 0 0 0
18 19 1 6 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
18 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
17 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
50 55 1 0 0 0 0
6 55 1 0 0 0 0
55 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
49 60 1 0 0 0 0
28 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 1 0 0 0
M END
> <DATABASE_ID>
NP0224222
> <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(C)=O)[C@@H]4[C@@H](OC(=O)C5=CC=CC=C5)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(60-38(51)27-14-11-10-12-15-27)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>
DPTIBNOQWFLHCG-IJPLYFIGSA-N
> <FORMULA>
C43H49NO18
> <MOLECULAR_WEIGHT>
867.854
> <EXACT_MASS>
867.294963742
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
85.081742826165
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-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-7,9,11-trien-24-yl benzoate
> <JCHEM_LOGP>
1.8111955333333314
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735258929362935
> <JCHEM_PKA_STRONGEST_BASIC>
2.611835407311362
> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994
> <JCHEM_REFRACTIVITY>
203.46710000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-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-7,9,11-trien-24-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate)PDB for NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate)HEADER PROTEIN 06-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-SEP-22 0 HETATM 1 C UNK 0 -3.968 -7.539 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.036 -5.720 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.717 -5.444 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 -2.711 -4.384 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.033 -2.865 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.340 -2.013 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.443 -0.819 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.818 0.578 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.426 1.537 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.144 0.987 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.877 3.158 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.103 0.646 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.276 2.504 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.074 4.260 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.104 5.559 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.950 5.655 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 0.694 0.942 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.941 -0.437 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.259 1.019 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.046 1.402 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.397 3.250 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.260 -0.122 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.830 -1.601 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.896 -2.713 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.391 -2.346 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.821 -0.867 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.755 0.245 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.286 -1.699 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 2.666 -0.741 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 2.306 0.870 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.809 2.429 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 3.112 2.242 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 4.683 2.228 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 5.910 1.246 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 6.662 2.697 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 6.779 -0.060 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 7.942 0.949 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 9.398 0.446 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 9.690 -1.066 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 8.526 -2.075 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 7.071 -1.572 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.748 -3.131 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.017 -4.149 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.836 -4.408 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.763 -5.747 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.505 -5.239 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 4.951 -6.797 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 2.942 -5.400 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 1.680 -4.443 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.131 -4.666 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 0.530 -6.388 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 0.987 -8.055 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.160 -9.163 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 0.286 -9.530 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.862 -3.480 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.109 -5.034 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.958 -6.574 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.451 -8.133 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.737 -6.798 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 2.196 -2.973 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 3.487 -3.761 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 3.523 -2.145 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 28 55 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 30 CONECT 18 17 19 28 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 22 CONECT 28 18 6 29 60 CONECT 29 28 30 CONECT 30 29 17 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 36 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 60 CONECT 50 49 51 55 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 50 6 56 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 49 28 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 NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate)SMILES for NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-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(C)=O)[C@@H]4[C@@H](OC(=O)C5=CC=CC=C5)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O INCHI for NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate)InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(60-38(51)27-14-11-10-12-15-27)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 NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate)3D Structure for NP0224222 ((1s,3r,13r,14s,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22-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-24-yl benzoate) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C43H49NO18 | |||||||||||||||
| Average Mass | 867.8540 Da | |||||||||||||||
| Monoisotopic Mass | 867.29496 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| 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(C)=O)[C@@H]4[C@@H](OC(=O)C5=CC=CC=C5)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O | |||||||||||||||
| InChI Identifier | InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(60-38(51)27-14-11-10-12-15-27)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 | DPTIBNOQWFLHCG-IJPLYFIGSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
| |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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