Showing NP-Card for (1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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 (NP0200128)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-04 18:54:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-04 18:54:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0200128 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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)
Mrv1652309042220542D
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 2 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 2 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 2 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 2 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 2 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 1 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 1 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 6 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 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 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 1 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 NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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
-3.1041 -1.0206 -3.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 -0.1280 -2.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9029 0.7810 -2.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 -0.2761 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 0.6040 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 0.4524 0.7917 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2588 1.6649 1.6065 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6224 1.8772 1.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 1.8797 3.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5574 2.1139 3.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3119 1.6862 4.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 2.8826 0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8531 3.6941 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 4.9152 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 5.7417 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 5.3745 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 2.7362 -0.1190 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3704 1.3216 -0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2325 1.1762 -1.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 1.1394 -3.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 0.9857 -4.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 1.2519 -3.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 0.5980 0.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1816 1.4260 1.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 2.5381 0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6711 3.6092 1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 2.7366 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 2.2721 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2481 1.9201 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1614 2.8743 0.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9271 0.6296 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 0.3499 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7767 -0.7873 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 -1.6625 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4360 -1.3893 -1.0811 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 -0.2773 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 -0.1767 -2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 -1.3884 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 -2.5006 -1.3364 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7126 -3.5754 -1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 -3.1310 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 -4.2797 -1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 -2.7338 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -1.7071 -0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7035 -2.0290 0.5896 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5133 -2.6446 -0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8870 -3.9690 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -4.6509 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 -4.6348 0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -0.8982 1.3519 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7568 -1.2067 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 -1.4869 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 -1.4865 3.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 -1.7842 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4744 -1.7821 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7970 -2.0581 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7041 -2.3438 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2683 -2.3468 2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9435 -2.0689 2.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -0.6219 0.7861 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6025 -0.5352 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 -0.9521 2.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -1.7517 -3.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 -0.3597 -4.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -1.5401 -3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 1.6606 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 0.3637 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 1.5153 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8147 3.0902 2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8147 2.1925 4.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 1.2705 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3812 3.5394 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 6.1946 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 5.1235 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 6.5892 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 3.5321 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 1.3770 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 -0.0680 -4.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 1.6606 -5.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9545 1.2285 -3.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7636 3.7762 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 3.2391 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 4.5862 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 3.9030 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8046 2.5237 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 1.0449 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5895 -0.9768 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0485 -2.5662 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 0.6663 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0585 0.1133 -3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 -1.7420 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -1.0745 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 -2.2510 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0758 -4.3991 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2773 -3.1915 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4294 -3.9770 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 -1.2559 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4521 -2.8051 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -5.6803 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 -4.7828 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7748 -4.1238 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3228 -0.9811 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 -1.5625 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1417 -2.0557 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7257 -2.5594 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9944 -2.5728 3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6156 -2.0745 3.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 -1.5565 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 0.0793 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 -0.2224 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 -1.8380 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
40 39 1 0
39 38 1 0
38 37 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 1
25 24 1 0
23 24 1 1
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 6
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
45 44 1 0
44 43 1 0
43 41 1 0
41 42 2 0
44 60 1 0
60 61 1 0
60 62 1 1
41 39 1 0
31 36 1 0
17 25 1 0
59 54 1 0
6 23 1 0
60 23 1 0
40 94 1 0
40 95 1 0
40 96 1 0
39 93 1 1
38 91 1 0
38 92 1 0
37 89 1 0
37 90 1 0
34 88 1 0
33 87 1 0
32 86 1 0
27 84 1 0
27 85 1 0
26 81 1 0
26 82 1 0
26 83 1 0
18 77 1 6
21 78 1 0
21 79 1 0
21 80 1 0
17 76 1 6
12 72 1 1
15 73 1 0
15 74 1 0
15 75 1 0
7 68 1 1
10 69 1 0
10 70 1 0
10 71 1 0
5 66 1 0
5 67 1 0
1 63 1 0
1 64 1 0
1 65 1 0
50102 1 1
55103 1 0
56104 1 0
57105 1 0
58106 1 0
59107 1 0
45 98 1 1
48 99 1 0
48100 1 0
48101 1 0
44 97 1 6
61108 1 0
61109 1 0
61110 1 0
62111 1 0
M END
3D SDF for NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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)
Mrv1652309042220542D
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 2 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 2 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 2 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 2 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 2 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 1 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 1 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 6 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 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 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 1 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>
NP0200128
> <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)[C@H]2[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-/m0/s1
> <INCHI_KEY>
WQXGLECMNMWOGT-QEDHKYSSSA-N
> <FORMULA>
C43H49NO18
> <MOLECULAR_WEIGHT>
867.854
> <EXACT_MASS>
867.294963742
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
85.3950704120182
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,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,3R,15S,18S,19R,20R,21R,22S,23R,24R,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 NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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 NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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 04-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-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 NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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 NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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)[C@H]2[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 NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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-/m0/s1 Structure for NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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 NP0200128 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24r,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,3R,15S,18S,19R,20R,21R,22S,23R,24R,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,3R,15S,18S,19R,20R,21R,22S,23R,24R,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)[C@H]2[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-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WQXGLECMNMWOGT-QEDHKYSSSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||