Showing NP-Card for (1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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 (NP0175743)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-03 13:17:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-03 13:17:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0175743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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 Monteverdia spinosa. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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)
Mrv1652309032215172D
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 2 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
-1.0962 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 1.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7463 -0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 0.1312 0.0000 C 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 1 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 1 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 1 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 1 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 6 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 1 0 0 0
42 44 1 0 0 0 0
44 45 1 1 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 NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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
-5.0787 -3.0778 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4753 -1.8816 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 -1.0424 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 -1.6949 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -0.5367 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 -0.6545 -0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9926 -0.6613 1.1756 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9589 -1.5264 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 -2.6389 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7452 -3.5282 3.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 -2.9478 2.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 0.6972 1.7642 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5965 0.8707 2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0284 0.9511 3.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 1.1295 3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 0.8639 4.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 1.8482 1.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8903 1.7861 -0.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1237 2.0903 -0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 3.2226 -1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4582 3.9976 -1.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 3.5420 -2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8459 2.7440 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0817 3.1075 -2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2256 4.2789 -3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1605 5.0955 -3.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 4.7085 -2.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 0.5409 -0.7737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9538 0.7284 0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8055 1.7403 0.9147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2306 3.1258 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 1.4697 2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 2.1032 2.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 2.2827 2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 3.1146 3.9419 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 1.5446 2.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9508 1.3009 3.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1404 0.6442 3.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4615 0.1937 2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5890 0.4187 1.2560 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4134 1.0646 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 1.1692 0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3175 2.2863 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 -0.0656 -0.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5775 -1.3351 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8560 0.0029 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 0.7488 -2.8234 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7215 -0.5743 -2.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4064 -0.8055 -2.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9904 -1.9094 -1.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3351 -3.2028 -1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 -4.1351 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2978 -5.4702 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4786 -3.7889 0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4766 -1.9462 -0.8877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2984 -2.6437 -1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9038 -3.8517 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7783 -4.5292 -2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6477 -4.3821 -0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 0.3404 -2.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5700 0.2847 -3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 1.4905 -2.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8422 -3.5090 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -3.8591 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5012 -2.8550 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 0.2664 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 -0.4094 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 -1.1054 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -2.9507 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4481 -3.7831 4.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 -4.4648 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6836 0.6523 2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7412 0.2578 4.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4643 2.0120 4.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 1.2951 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 2.7896 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 2.6277 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6933 1.8356 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9614 2.4694 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2107 4.5549 -3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2518 6.0246 -3.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1010 5.3843 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4187 3.8935 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7187 3.2617 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 3.5761 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 2.0247 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 0.4120 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7050 1.6603 4.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8111 0.4835 4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4107 -0.3398 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5797 1.3448 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2197 1.8302 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 2.6675 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 3.0795 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8548 -0.0759 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 -1.2441 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 -2.2036 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3898 -1.4756 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3233 -1.1535 -3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 -1.6865 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5557 -6.2228 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -5.4331 -2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -5.8521 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 -2.6779 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5051 -5.2165 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 -5.1254 -3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 -3.7951 -3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 0.9238 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 -0.7474 -3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 0.7027 -4.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 1.4577 -1.8440 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 1
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 6
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 6
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 6
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 6
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 6
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 NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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)
Mrv1652309032215172D
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 2 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
-1.0962 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 1.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7463 -0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 0.1312 0.0000 C 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 1 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 1 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 1 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 1 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 6 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 1 0 0 0
42 44 1 0 0 0 0
44 45 1 1 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>
NP0175743
> <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-/m0/s1
> <INCHI_KEY>
DPTIBNOQWFLHCG-RSWDPYCLSA-N
> <FORMULA>
C43H49NO18
> <MOLECULAR_WEIGHT>
867.854
> <EXACT_MASS>
867.294963742
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
85.0857458253134
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3S,13S,14R,17S,18R,19R,20R,21S,22R,23R,24S,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
> <ALOGPS_LOGP>
2.74
> <JCHEM_LOGP>
1.8111955333333314
> <ALOGPS_LOGS>
-3.87
> <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
> <ALOGPS_SOLUBILITY>
1.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,13S,14R,17S,18R,19R,20R,21S,22R,23R,24S,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 NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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 NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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 03-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-SEP-22 0 HETATM 1 C UNK 0 -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 NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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 NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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 NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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-/m0/s1 Structure for NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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 NP0175743 ((1s,3s,13s,14r,17s,18r,19r,20r,21s,22r,23r,24s,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 | (1S,3S,13S,14R,17S,18R,19R,20R,21S,22R,23R,24S,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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3S,13S,14R,17S,18R,19R,20R,21S,22R,23R,24S,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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DPTIBNOQWFLHCG-RSWDPYCLSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||