Showing NP-Card for (1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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 (NP0229845)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-06 10:05:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-06 10:05:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0229845 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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)
Mrv1652309062212052D
61 66 0 0 1 0 999 V2000
-1.3338 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 -2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -2.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 -2.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 -1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 -1.0673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7787 -0.4276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7547 -0.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 1.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 0.3712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5871 1.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 2.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0831 2.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 0.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4988 -0.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3415 -0.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0374 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 1.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 -0.8985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4228 -0.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 0.4780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8506 1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 1.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 1.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0287 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -1.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6100 -1.6641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2910 -2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -2.3486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6109 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -2.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 -3.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 -2.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 -2.3681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0660 -2.4882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3030 -3.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 -4.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -4.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 -5.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4667 -1.8532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2363 -2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 -3.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -4.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7868 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 -3.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0584 -3.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 -2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9871 -2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 -1.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9783 -1.6087 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
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 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 6 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 6 0 0 0
M END
3D MOL for NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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)
RDKit 3D
110115 0 0 0 0 0 0 0 0999 V2000
-4.8239 -2.1307 3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1565 -0.9134 2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 0.2214 2.8126 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 -0.9822 1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 0.1812 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -0.0178 0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8305 -0.7517 -0.8859 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0803 -1.4092 -0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2704 -1.0810 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5078 -1.8195 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 -0.1356 -2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 -1.7587 -1.5187 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7558 -2.7932 -2.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7966 -3.0268 -3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6290 -4.0934 -4.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 -2.2779 -4.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 -2.4744 -0.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3880 -2.1775 0.8695 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2653 -2.9755 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 -3.9292 2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -4.7752 3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -4.0947 2.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 -0.7267 0.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9181 -0.5319 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 -1.6664 -0.6339 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6591 -1.3388 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 -2.4333 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -2.1432 -0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 -1.7619 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4836 -2.6860 -1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3525 -0.4184 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7168 -0.1348 -2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 1.0624 -2.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4836 1.9990 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1395 1.7156 -0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5736 0.5311 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3374 0.5688 1.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0944 -0.7048 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3263 1.6638 1.4482 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9733 1.6384 2.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 1.6562 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 2.2822 -0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 1.0636 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9724 1.2672 1.7004 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0889 2.0781 1.0287 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8931 2.6669 1.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0013 4.0146 2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 4.5503 3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3019 4.8092 1.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 1.3549 -0.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6273 2.0950 -0.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4923 2.4300 -2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 2.0000 -2.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4931 3.2341 -2.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3419 3.5676 -4.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2813 4.3326 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4119 4.7797 -4.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5604 4.4413 -2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6208 3.6747 -2.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 -0.1263 2.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2603 -0.1426 3.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 -3.0053 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1185 -1.9214 4.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7671 -2.2716 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 0.9086 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 0.6114 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1069 0.0359 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3480 -2.8906 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0101 -1.3812 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1986 -1.7123 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 -1.2765 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 -3.6093 -4.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 -4.5365 -4.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 -4.8567 -3.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 -3.5255 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 -2.4575 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 -4.3949 4.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0971 -5.8013 3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -4.8726 3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 -2.1160 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 -1.2532 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 -0.3031 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 -3.5202 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -2.5020 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 -0.8672 -3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5570 1.2726 -3.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9325 2.9745 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2878 0.9817 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 -0.9600 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 -1.5334 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5638 -0.6515 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 2.6381 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9540 1.7344 3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 0.7759 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 2.6167 3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 1.7977 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 2.9223 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3176 5.5505 3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 3.8635 3.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 4.7315 4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 1.0864 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 3.2242 -4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 4.5929 -5.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 5.3739 -4.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4437 4.7881 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 3.4204 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 -0.6809 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 -0.3037 4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 -0.9855 3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 0.8415 3.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
61 60 1 0
60 44 1 0
44 43 1 0
43 41 1 0
41 42 2 0
41 39 1 0
39 40 1 0
39 37 1 0
37 38 1 0
37 36 1 0
36 35 2 0
35 34 1 0
34 33 2 0
33 32 1 0
32 31 2 0
31 29 1 0
29 30 2 0
29 28 1 0
28 27 1 0
27 25 1 0
25 26 1 6
25 24 1 0
23 24 1 6
23 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 17 1 0
17 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
12 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 6 1 0
6 5 1 1
5 4 1 0
4 2 1 0
2 1 1 0
2 3 2 0
6 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
50 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 2 0
23 60 1 0
6 23 1 0
59 54 1 0
45 44 1 0
31 36 1 0
17 25 1 0
61108 1 0
61109 1 0
61110 1 0
60107 1 1
44 96 1 1
39 92 1 1
40 93 1 0
40 94 1 0
40 95 1 0
37 88 1 1
38 89 1 0
38 90 1 0
38 91 1 0
34 87 1 0
33 86 1 0
32 85 1 0
27 83 1 0
27 84 1 0
26 80 1 0
26 81 1 0
26 82 1 0
18 76 1 6
21 77 1 0
21 78 1 0
21 79 1 0
17 75 1 1
12 71 1 6
15 72 1 0
15 73 1 0
15 74 1 0
7 67 1 6
10 68 1 0
10 69 1 0
10 70 1 0
5 65 1 0
5 66 1 0
1 62 1 0
1 63 1 0
1 64 1 0
50101 1 6
55102 1 0
56103 1 0
57104 1 0
58105 1 0
59106 1 0
45 97 1 6
48 98 1 0
48 99 1 0
48100 1 0
M END
3D SDF for NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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)
Mrv1652309062212052D
61 66 0 0 1 0 999 V2000
-1.3338 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 -2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -2.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 -2.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 -1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 -1.0673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7787 -0.4276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7547 -0.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 1.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 0.3712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5871 1.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 2.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0831 2.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 0.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4988 -0.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3415 -0.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0374 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 1.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 -0.8985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4228 -0.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2292 0.4780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8506 1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 1.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 1.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0287 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -1.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6100 -1.6641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2910 -2.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -2.3486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6109 -3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -2.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 -3.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 -2.8804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 -2.3681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0660 -2.4882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3030 -3.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 -4.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -4.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 -5.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4667 -1.8532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2363 -2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 -3.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -4.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7868 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 -3.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0584 -3.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 -2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9871 -2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 -2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 -1.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9783 -1.6087 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
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 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 6 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 6 0 0 0
M END
> <DATABASE_ID>
NP0229845
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1[C@H]2OC(=O)[C@@H](C)[C@@H](C)C3=NC=CC=C3C(=O)OC[C@]3(C)O[C@@]11[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(COC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@H]2OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO17/c1-20-21(2)38(50)59-32-22(3)43-35(57-26(7)48)30(41(9,61-43)18-54-40(52)29-16-13-17-44-31(20)29)33(55-24(5)46)36(58-27(8)49)42(43,19-53-23(4)45)37(34(32)56-25(6)47)60-39(51)28-14-11-10-12-15-28/h10-17,20-22,30,32-37H,18-19H2,1-9H3/t20-,21+,22-,30-,32-,33-,34+,35?,36-,37+,41+,42-,43-/m1/s1
> <INCHI_KEY>
ANYZXYOBJYZEGI-RWYTZJQVSA-N
> <FORMULA>
C43H49NO17
> <MOLECULAR_WEIGHT>
851.855
> <EXACT_MASS>
851.300049122
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
83.93947567200773
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,13R,14S,17R,18S,19R,20R,21S,22R,23R,24R,25R)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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>
2.70023710533333
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.611835416114775
> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999995
> <JCHEM_REFRACTIVITY>
202.14819999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,13R,14S,17R,18S,19R,20R,21S,22R,23R,24R,25R)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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 NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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 NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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 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 -2.490 -6.391 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.430 -4.905 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.758 -3.854 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 -1.868 -4.178 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.818 -2.700 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.350 -1.992 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.453 -0.798 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.276 -0.176 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.864 1.019 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.510 0.704 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.726 2.427 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.898 0.693 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.096 2.438 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.027 4.167 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.092 5.413 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.155 5.544 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 0.683 0.964 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.931 -0.415 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.638 -0.201 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.936 1.180 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.565 1.001 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.354 2.977 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 1.276 -1.677 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 2.656 -0.718 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 2.294 0.892 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.588 2.349 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.100 2.265 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 4.671 2.252 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 5.899 1.270 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 6.623 2.726 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 6.768 -0.035 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.931 0.974 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.387 0.472 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.680 -1.040 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 8.517 -2.050 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 7.061 -1.547 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.739 -3.106 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.010 -4.125 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.828 -4.384 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.740 -5.734 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.497 -5.216 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 4.922 -6.771 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 2.934 -5.377 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 1.671 -4.421 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.123 -4.645 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 0.566 -6.386 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 0.965 -8.084 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.069 -9.264 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 0.173 -9.520 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.871 -3.459 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.308 -4.937 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.699 -6.155 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.881 -7.783 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.202 -5.614 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.038 -6.908 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.576 -6.831 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.278 -5.460 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.443 -4.167 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.904 -4.244 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.187 -2.950 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 3.693 -3.003 0.000 0.00 0.00 C+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 CONECT 61 60 MASTER 0 0 0 0 0 0 0 0 61 0 132 0 END 3D PDB for NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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 NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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]2OC(=O)[C@@H](C)[C@@H](C)C3=NC=CC=C3C(=O)OC[C@]3(C)O[C@@]11[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(COC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@H]2OC(C)=O INCHI for NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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/C43H49NO17/c1-20-21(2)38(50)59-32-22(3)43-35(57-26(7)48)30(41(9,61-43)18-54-40(52)29-16-13-17-44-31(20)29)33(55-24(5)46)36(58-27(8)49)42(43,19-53-23(4)45)37(34(32)56-25(6)47)60-39(51)28-14-11-10-12-15-28/h10-17,20-22,30,32-37H,18-19H2,1-9H3/t20-,21+,22-,30-,32-,33-,34+,35?,36-,37+,41+,42-,43-/m1/s1 Structure for NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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 NP0229845 ((1s,3r,13r,14s,17r,18s,19r,20r,21s,22r,23r,24r,25r)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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 | C43H49NO17 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 851.8550 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 851.30005 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,13R,14S,17R,18S,19R,20R,21S,22R,23R,24R,25R)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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,13R,14S,17R,18S,19R,20R,21S,22R,23R,24R,25R)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-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]2OC(=O)[C@@H](C)[C@@H](C)C3=NC=CC=C3C(=O)OC[C@]3(C)O[C@@]11[C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(COC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)[C@H]2OC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H49NO17/c1-20-21(2)38(50)59-32-22(3)43-35(57-26(7)48)30(41(9,61-43)18-54-40(52)29-16-13-17-44-31(20)29)33(55-24(5)46)36(58-27(8)49)42(43,19-53-23(4)45)37(34(32)56-25(6)47)60-39(51)28-14-11-10-12-15-28/h10-17,20-22,30,32-37H,18-19H2,1-9H3/t20-,21+,22-,30-,32-,33-,34+,35?,36-,37+,41+,42-,43-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ANYZXYOBJYZEGI-RWYTZJQVSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||