Showing NP-Card for (1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate (NP0218054)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-05 18:35:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-05 18:35:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0218054 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate is found in Monteverdia spinosa. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate)
Mrv1652309052220352D
62 67 0 0 1 0 999 V2000
-1.4266 -3.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8437 -2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -2.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 -2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 -1.2713 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
-1.7700 -0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 0.3463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7514 1.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 3.0205 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
-0.1437 0.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 0.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 1.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
0.9663 1.3128 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
3.5991 1.4287 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 1 0 0 0 0 0 0 0 0 0
4.3027 -2.2079 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
3.5979 -3.0895 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
2.6441 -3.6413 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
0.3144 -3.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0599 -4.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -5.1275 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
-1.1644 -2.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 -3.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 -4.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 -3.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 -3.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 -3.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 -3.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 -2.4601 0.0000 C 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
1.8246 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -1.1270 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 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 6 0 0 0
18 19 1 6 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 1 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 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 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 1 0 0 0
44 45 1 0 0 0 0
45 46 1 6 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 1 0 0 0
M END
3D MOL for NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate)3D SDF for NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate)
Mrv1652309052220352D
62 67 0 0 1 0 999 V2000
-1.4266 -3.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8437 -2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -2.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 -2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 -1.2713 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
-1.7700 -0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 0.3463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7514 1.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 3.0205 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
-0.1437 0.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 0.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 1.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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
0.9663 1.3128 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
3.5991 1.4287 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 1 0 0 0 0 0 0 0 0 0
4.3027 -2.2079 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
3.5979 -3.0895 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
2.6441 -3.6413 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
0.3144 -3.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 -4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0599 -4.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -5.1275 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
-1.1644 -2.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 -3.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 -4.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 -3.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 -3.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 -3.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 -3.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 -2.4601 0.0000 C 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
1.8246 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -1.1270 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 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 6 0 0 0
18 19 1 6 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 1 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 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 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 1 0 0 0
44 45 1 0 0 0 0
45 46 1 6 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 1 0 0 0
M END
> <DATABASE_ID>
NP0218054
> <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(=O)C3=CC=CC=C3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[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)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)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-/m0/s1
> <INCHI_KEY>
PPRQMPUDIUVHQX-VSWNEOGPSA-N
> <FORMULA>
C43H49NO18
> <MOLECULAR_WEIGHT>
867.854
> <EXACT_MASS>
867.294963742
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
83.46759384625686
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,21,22,24-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-7,9,11-trien-19-yl benzoate
> <JCHEM_LOGP>
1.8111955333333314
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735275896254837
> <JCHEM_PKA_STRONGEST_BASIC>
2.611835407313004
> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994
> <JCHEM_REFRACTIVITY>
203.46709999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,21,22,24-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-7,9,11-trien-19-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate)PDB for NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate)HEADER PROTEIN 05-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-SEP-22 0 HETATM 1 C UNK 0 -2.663 -6.506 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.442 -4.875 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.842 -3.930 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 -2.090 -3.932 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.821 -2.373 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 -3.304 -0.261 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.918 0.920 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.549 0.553 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.864 2.268 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 -1.403 2.540 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.141 4.292 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.115 5.605 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.213 5.638 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 -0.268 1.058 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.989 1.662 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.478 1.030 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.590 3.354 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 1.286 -1.699 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 2.666 -0.741 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 2.306 0.870 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.804 2.451 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.112 2.242 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 4.683 2.228 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 5.910 1.246 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 6.718 2.667 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 6.779 -0.060 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.942 0.949 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.398 0.446 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.690 -1.066 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 8.526 -2.075 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 7.071 -1.572 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.748 -3.131 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.032 -4.121 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.836 -4.408 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.716 -5.767 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.505 -5.239 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 4.936 -6.797 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 2.942 -5.400 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 1.680 -4.443 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.131 -4.666 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 0.587 -6.370 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 0.879 -8.076 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.978 -9.227 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 0.211 -9.571 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.862 -3.480 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.174 -4.873 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.551 -6.157 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.595 -7.709 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.052 -5.893 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.767 -7.257 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.306 -7.320 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.130 -6.019 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.415 -4.655 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.876 -4.592 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.196 -2.973 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 3.406 -3.849 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 3.499 -2.104 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 39 CONECT 38 37 CONECT 39 37 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 NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate)SMILES for NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate)C[C@H]1[C@H](C)C(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O INCHI for NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate)InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)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-/m0/s1 Structure for NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate)
3D Structure for NP0218054 ((1s,3r,13s,14s,17s,18r,19r,20r,21s,22s,23r,24r,25s)-18,21,22,24-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-19-yl benzoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49NO18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 867.8540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.29496 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,21,22,24-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-7,9,11-trien-19-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,21,22,24-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-7,9,11-trien-19-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(=O)C3=CC=CC=C3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[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)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)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-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PPRQMPUDIUVHQX-VSWNEOGPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
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