Showing NP-Card for (3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione (NP0166480)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-03 01:52:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:51:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0166480 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on (3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]Pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione)
NP0166480
Mrv2104 05272323233D
79 84 0 0 0 0 999 V2000
-3.3620 -0.2580 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 -1.1124 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -2.2830 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -3.4076 -0.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8984 -4.7718 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 -3.3061 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 -3.3081 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2817 -3.6154 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1741 -2.8274 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 -3.6345 0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -1.2951 1.3317 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9053 -0.9927 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 -0.5262 0.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5250 0.1920 -0.9788 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4084 -0.7177 -1.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6379 -0.0420 -2.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6810 0.3881 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 1.1330 -3.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 0.6496 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 1.0826 -2.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 0.5188 -0.9426 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5757 0.3930 0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4070 -0.1367 1.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7924 0.4257 1.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6719 0.4328 2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8025 0.3024 1.4853 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0203 -0.3398 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 1.7149 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2155 2.0400 0.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 2.6118 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9510 3.9776 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1518 4.5976 0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 4.6987 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7082 6.1707 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 4.0252 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 2.6623 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 1.9315 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 1.8772 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 2.3804 1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 -0.6716 0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2617 -0.7005 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4324 -0.1417 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 0.7310 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 -2.5251 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 -3.3632 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 -4.8720 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4666 -4.9201 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5406 -5.5846 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 -3.1510 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 -2.7291 3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 -4.3930 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -3.9869 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9328 -1.0406 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 -1.4409 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 0.0856 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -1.4104 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -1.3431 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 1.0694 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 -1.5685 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -1.1594 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1136 -0.8021 -3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 1.1636 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0012 -0.4645 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5715 0.7881 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 0.8249 -4.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 1.9651 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1673 1.5108 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 0.9629 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 0.1390 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -1.2140 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7478 -0.6390 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 0.3594 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 -1.2321 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 5.4947 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0883 6.3526 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3136 6.7244 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6902 6.5713 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 4.5536 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 -1.5741 1.4369 H 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
26 40 1 0 0 0 0
40 2 1 0 0 0 0
22 13 1 0 0 0 0
37 24 1 0 0 0 0
38 22 1 0 0 0 0
40 24 1 0 0 0 0
37 30 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 1 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
6 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
11 53 1 1 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 57 1 6 0 0 0
14 58 1 1 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
17 64 1 0 0 0 0
18 65 1 0 0 0 0
18 66 1 0 0 0 0
18 67 1 0 0 0 0
21 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
32 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
40 79 1 0 0 0 0
M END
3D MOL for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione)3D SDF for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione)
NP0166480
Mrv2104 05272323233D
79 84 0 0 0 0 999 V2000
-3.3620 -0.2580 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 -1.1124 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -2.2830 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -3.4076 -0.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8984 -4.7718 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 -3.3061 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 -3.3081 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2817 -3.6154 2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1741 -2.8274 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 -3.6345 0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -1.2951 1.3317 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9053 -0.9927 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 -0.5262 0.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5250 0.1920 -0.9788 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4084 -0.7177 -1.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6379 -0.0420 -2.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6810 0.3881 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 1.1330 -3.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 0.6496 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 1.0826 -2.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 0.5188 -0.9426 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5757 0.3930 0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4070 -0.1367 1.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7924 0.4257 1.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6719 0.4328 2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8025 0.3024 1.4853 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0203 -0.3398 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 1.7149 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2155 2.0400 0.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 2.6118 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9510 3.9776 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1518 4.5976 0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 4.6987 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7082 6.1707 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 4.0252 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 2.6623 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 1.9315 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 1.8772 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 2.3804 1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 -0.6716 0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2617 -0.7005 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4324 -0.1417 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 0.7310 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 -2.5251 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 -3.3632 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 -4.8720 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4666 -4.9201 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5406 -5.5846 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 -3.1510 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 -2.7291 3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 -4.3930 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -3.9869 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9328 -1.0406 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 -1.4409 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 0.0856 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -1.4104 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -1.3431 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 1.0694 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 -1.5685 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -1.1594 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1136 -0.8021 -3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 1.1636 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0012 -0.4645 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5715 0.7881 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 0.8249 -4.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 1.9651 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1673 1.5108 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 0.9629 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 0.1390 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -1.2140 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7478 -0.6390 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 0.3594 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 -1.2321 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 5.4947 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0883 6.3526 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3136 6.7244 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6902 6.5713 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 4.5536 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 -1.5741 1.4369 H 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
26 40 1 0 0 0 0
40 2 1 0 0 0 0
22 13 1 0 0 0 0
37 24 1 0 0 0 0
38 22 1 0 0 0 0
40 24 1 0 0 0 0
37 30 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 1 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
6 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
11 53 1 1 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 57 1 6 0 0 0
14 58 1 1 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
17 64 1 0 0 0 0
18 65 1 0 0 0 0
18 66 1 0 0 0 0
18 67 1 0 0 0 0
21 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
32 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
40 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0166480
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)[C@@]3(O[C@]45C2=C(C([H])=C1C([H])([H])[H])C(=O)[C@]1(N([H])C(=O)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])(C(=O)\C(=C([H])\[C@@]([H])(\C([H])=C(C([H])([H])[H])/[C@]34[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C5([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C33H39NO6/c1-14(2)9-21-23-19(7)25(35)16(4)10-15(3)11-18(6)27-31(8)29(38)22-24-20(12-17(5)26(22)36)28(37)32(23,34-30(21)39)13-33(24,27)40-31/h10-12,14-15,19,21,23,27,36H,9,13H2,1-8H3,(H,34,39)/b16-10+,18-11-/t15-,19-,21+,23+,27+,31+,32-,33+/s2
> <INCHI_KEY>
TWPQEZUPODYQBS-PFHVFIQTNA-N
> <FORMULA>
C33H39NO6
> <MOLECULAR_WEIGHT>
545.676
> <EXACT_MASS>
545.27773798
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
60.08407192123775
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,3Z,5R,6E,9S,10R,11R,14S,22R)-19-hydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1^{1,16}.0^{2,22}.0^{10,14}.0^{20,25}]pentacosa-3,6,16(25),17,19-pentaene-8,12,15,21-tetrone
> <JCHEM_LOGP>
5.588421928000002
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.1893998622229
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.087342237166793
> <JCHEM_PKA_STRONGEST_BASIC>
-0.3771217910762502
> <JCHEM_POLAR_SURFACE_AREA>
109.77000000000001
> <JCHEM_REFRACTIVITY>
153.14309999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3Z,5R,6E,9S,10R,11R,14S,22R)-19-hydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1^{1,16}.0^{2,22}.0^{10,14}.0^{20,25}]pentacosa-3,6,16(25),17,19-pentaene-8,12,15,21-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione)PDB for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0166480 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -3.362 -0.258 -1.674 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.729 -1.112 -0.611 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.112 -2.283 -0.932 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.521 -3.408 -0.052 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.898 -4.772 -0.638 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.009 -3.306 0.069 0.00 0.00 C+0 HETATM 7 C UNK 0 0.737 -3.308 1.201 0.00 0.00 C+0 HETATM 8 C UNK 0 0.282 -3.615 2.593 0.00 0.00 C+0 HETATM 9 C UNK 0 2.174 -2.827 1.115 0.00 0.00 C+0 HETATM 10 O UNK 0 3.068 -3.635 0.879 0.00 0.00 O+0 HETATM 11 C UNK 0 2.429 -1.295 1.332 0.00 0.00 C+0 HETATM 12 C UNK 0 3.905 -0.993 1.546 0.00 0.00 C+0 HETATM 13 C UNK 0 1.780 -0.526 0.168 0.00 0.00 C+0 HETATM 14 C UNK 0 2.525 0.192 -0.979 0.00 0.00 C+0 HETATM 15 C UNK 0 3.408 -0.718 -1.849 0.00 0.00 C+0 HETATM 16 C UNK 0 4.638 -0.042 -2.498 0.00 0.00 C+0 HETATM 17 C UNK 0 5.681 0.388 -1.465 0.00 0.00 C+0 HETATM 18 C UNK 0 4.276 1.133 -3.404 0.00 0.00 C+0 HETATM 19 C UNK 0 1.281 0.650 -1.765 0.00 0.00 C+0 HETATM 20 O UNK 0 1.223 1.083 -2.901 0.00 0.00 O+0 HETATM 21 N UNK 0 0.156 0.519 -0.943 0.00 0.00 N+0 HETATM 22 C UNK 0 0.576 0.393 0.453 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.407 -0.137 1.525 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.792 0.426 1.316 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.672 0.433 2.538 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.803 0.302 1.485 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.020 -0.340 2.131 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.131 1.715 0.769 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.215 2.040 0.293 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.938 2.612 0.631 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.951 3.978 0.325 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.152 4.598 0.141 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.741 4.699 0.245 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.708 6.171 -0.063 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.524 4.025 0.454 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.527 2.662 0.741 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.731 1.932 0.845 0.00 0.00 C+0 HETATM 38 C UNK 0 0.748 1.877 0.853 0.00 0.00 C+0 HETATM 39 O UNK 0 1.789 2.380 1.246 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.795 -0.672 0.807 0.00 0.00 C+0 HETATM 41 H UNK 0 -3.262 -0.701 -2.671 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.432 -0.142 -1.478 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.900 0.731 -1.712 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.058 -2.525 -1.997 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.977 -3.363 0.940 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.986 -4.872 -0.725 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.467 -4.920 -1.635 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.541 -5.585 0.005 0.00 0.00 H+0 HETATM 49 H UNK 0 0.496 -3.151 -0.886 0.00 0.00 H+0 HETATM 50 H UNK 0 0.342 -2.729 3.232 0.00 0.00 H+0 HETATM 51 H UNK 0 0.918 -4.393 3.030 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.746 -3.987 2.628 0.00 0.00 H+0 HETATM 53 H UNK 0 1.933 -1.041 2.275 0.00 0.00 H+0 HETATM 54 H UNK 0 4.247 -1.441 2.487 0.00 0.00 H+0 HETATM 55 H UNK 0 4.083 0.086 1.608 0.00 0.00 H+0 HETATM 56 H UNK 0 4.537 -1.410 0.760 0.00 0.00 H+0 HETATM 57 H UNK 0 1.337 -1.343 -0.408 0.00 0.00 H+0 HETATM 58 H UNK 0 3.060 1.069 -0.609 0.00 0.00 H+0 HETATM 59 H UNK 0 3.771 -1.569 -1.263 0.00 0.00 H+0 HETATM 60 H UNK 0 2.804 -1.159 -2.653 0.00 0.00 H+0 HETATM 61 H UNK 0 5.114 -0.802 -3.133 0.00 0.00 H+0 HETATM 62 H UNK 0 5.301 1.164 -0.794 0.00 0.00 H+0 HETATM 63 H UNK 0 6.001 -0.465 -0.859 0.00 0.00 H+0 HETATM 64 H UNK 0 6.572 0.788 -1.962 0.00 0.00 H+0 HETATM 65 H UNK 0 3.562 0.825 -4.174 0.00 0.00 H+0 HETATM 66 H UNK 0 3.845 1.965 -2.838 0.00 0.00 H+0 HETATM 67 H UNK 0 5.167 1.511 -3.918 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.682 0.963 -1.301 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.042 0.139 2.524 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.462 -1.214 1.528 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.748 -0.639 1.369 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.512 0.359 2.815 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.750 -1.232 2.705 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.037 5.495 -0.207 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.088 6.353 -1.073 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.314 6.724 0.662 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.690 6.571 -0.013 0.00 0.00 H+0 HETATM 78 H UNK 0 0.426 4.554 0.378 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.759 -1.574 1.437 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 40 CONECT 3 2 4 44 CONECT 4 3 5 6 45 CONECT 5 4 46 47 48 CONECT 6 4 7 49 CONECT 7 6 8 9 CONECT 8 7 50 51 52 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 13 53 CONECT 12 11 54 55 56 CONECT 13 11 14 22 57 CONECT 14 13 15 19 58 CONECT 15 14 16 59 60 CONECT 16 15 17 18 61 CONECT 17 16 62 63 64 CONECT 18 16 65 66 67 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 68 CONECT 22 21 23 13 38 CONECT 23 22 24 69 70 CONECT 24 23 25 37 40 CONECT 25 24 26 CONECT 26 25 27 28 40 CONECT 27 26 71 72 73 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 37 CONECT 31 30 32 33 CONECT 32 31 74 CONECT 33 31 34 35 CONECT 34 33 75 76 77 CONECT 35 33 36 78 CONECT 36 35 37 38 CONECT 37 36 24 30 CONECT 38 36 39 22 CONECT 39 38 CONECT 40 26 2 24 79 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 5 CONECT 49 6 CONECT 50 8 CONECT 51 8 CONECT 52 8 CONECT 53 11 CONECT 54 12 CONECT 55 12 CONECT 56 12 CONECT 57 13 CONECT 58 14 CONECT 59 15 CONECT 60 15 CONECT 61 16 CONECT 62 17 CONECT 63 17 CONECT 64 17 CONECT 65 18 CONECT 66 18 CONECT 67 18 CONECT 68 21 CONECT 69 23 CONECT 70 23 CONECT 71 27 CONECT 72 27 CONECT 73 27 CONECT 74 32 CONECT 75 34 CONECT 76 34 CONECT 77 34 CONECT 78 35 CONECT 79 40 MASTER 0 0 0 0 0 0 0 0 79 0 168 0 END 3D PDB for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione)SMILES for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione)[H]OC1=C2C(=O)[C@@]3(O[C@]45C2=C(C([H])=C1C([H])([H])[H])C(=O)[C@]1(N([H])C(=O)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])(C(=O)\C(=C([H])\[C@@]([H])(\C([H])=C(C([H])([H])[H])/[C@]34[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C5([H])[H])C([H])([H])[H] INCHI for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione)InChI=1/C33H39NO6/c1-14(2)9-21-23-19(7)25(35)16(4)10-15(3)11-18(6)27-31(8)29(38)22-24-20(12-17(5)26(22)36)28(37)32(23,34-30(21)39)13-33(24,27)40-31/h10-12,14-15,19,21,23,27,36H,9,13H2,1-8H3,(H,34,39)/b16-10+,18-11-/t15-,19-,21+,23+,27+,31+,32-,33+/s2 Structure for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione)
3D Structure for NP0166480 ((3z,5r,6e,9s,10s,11r,14s)-12,19-dihydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1¹,¹⁶.0²,²².0¹⁰,¹⁴.0²⁰,²⁵]pentacosa-3,6,12,16(25),17,19-hexaene-8,15,21-trione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C33H39NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 545.6760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 545.27774 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,3Z,5R,6E,9S,10R,11R,14S,22R)-19-hydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1^{1,16}.0^{2,22}.0^{10,14}.0^{20,25}]pentacosa-3,6,16(25),17,19-pentaene-8,12,15,21-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,3Z,5R,6E,9S,10R,11R,14S,22R)-19-hydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.1^{1,16}.0^{2,22}.0^{10,14}.0^{20,25}]pentacosa-3,6,16(25),17,19-pentaene-8,12,15,21-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C2C(=O)[C@@]3(O[C@]45C2=C(C([H])=C1C([H])([H])[H])C(=O)[C@]1(N([H])C(=O)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]([H])(C(=O)\C(=C([H])\[C@@]([H])(\C([H])=C(C([H])([H])[H])/[C@]34[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C5([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C33H39NO6/c1-14(2)9-21-23-19(7)25(35)16(4)10-15(3)11-18(6)27-31(8)29(38)22-24-20(12-17(5)26(22)36)28(37)32(23,34-30(21)39)13-33(24,27)40-31/h10-12,14-15,19,21,23,27,36H,9,13H2,1-8H3,(H,34,39)/b16-10+,18-11-/t15-,19-,21+,23+,27+,31+,32-,33+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TWPQEZUPODYQBS-PFHVFIQTNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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