Showing NP-Card for methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate (NP0311956)
| Record Information | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||
| Created at | 2022-09-11 08:18:37 UTC | ||||||||||||||||||
| Updated at | 2022-09-11 08:18:37 UTC | ||||||||||||||||||
| NP-MRD ID | NP0311956 | ||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||
| Common Name | methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate | ||||||||||||||||||
| Description | methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate is found in Isodon rubescens, Megaceros flagellaris, Ophiorrhiza pumila, Richardia grandiflora and Tapura fischeri. | ||||||||||||||||||
| Structure | MOL for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate)
Mrv1652309112210182D
64 69 0 0 0 0 999 V2000
3.8980 -5.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -6.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 -7.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 -7.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -8.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2526 -9.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 -9.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 -10.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 -10.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 -10.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 -9.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 -9.0570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 -8.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 -7.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 -7.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 -7.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.8571 -6.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4652 -7.6906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.7111 -5.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -5.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2835 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9979 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7124 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4269 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1413 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4269 -5.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 -9.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -8.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
3 20 2 0 0 0 0
20 21 1 0 0 0 0
6 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
14 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
12 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
11 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
10 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
37 63 1 0 0 0 0
8 63 1 0 0 0 0
63 64 1 0 0 0 0
M END
3D MOL for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate)
RDKit 3D
138143 0 0 0 0 0 0 0 0999 V2000
-9.0580 -0.1362 -6.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
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63135 1 6
64136 1 0
64137 1 0
64138 1 0
15 72 1 0
17 73 1 0
28 84 1 0
28 85 1 0
28 86 1 0
32 87 1 1
36 88 1 0
36 89 1 0
36 90 1 0
M END
3D SDF for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate)
Mrv1652309112210182D
64 69 0 0 0 0 999 V2000
3.8980 -5.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -6.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 -7.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 -7.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -8.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2526 -9.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 -9.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 -10.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 -10.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 -10.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 -9.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 -9.0570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 -8.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 -7.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 -7.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 -7.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 -6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8571 -6.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5826 -6.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -7.6906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 -5.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -5.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5355 -6.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -5.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2018 -9.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 -9.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 -10.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 -11.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3842 -11.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 -11.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5822 -12.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -12.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 -12.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 -13.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 -9.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -9.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 -8.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -7.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 -8.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 -6.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 -5.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 -5.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1388 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5677 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7111 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7111 -5.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -5.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2835 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9979 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7124 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4269 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1413 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4269 -5.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 -9.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -8.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
3 20 2 0 0 0 0
20 21 1 0 0 0 0
6 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
14 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
12 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
11 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
10 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
37 63 1 0 0 0 0
8 63 1 0 0 0 0
63 64 1 0 0 0 0
M END
> <DATABASE_ID>
NP0311956
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC1=C(C)/C2=C/C3=C(C=C)C(C)=C(N3)C=C3N=C(C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C3C)C3=C4N=C(\C=C\1/N\2)C(C)=C4C(=O)C3C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28+,45-30-,46-29-,47-30-,52-50+
> <INCHI_KEY>
DQVGVYRSVYCJRR-ZJAXRZFTSA-N
> <FORMULA>
C55H74N4O5
> <MOLECULAR_WEIGHT>
871.22
> <EXACT_MASS>
870.565921499
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
138
> <JCHEM_AVERAGE_POLARIZABILITY>
108.1925623011582
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate
> <JCHEM_LOGP>
11.296469524412025
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.52522966162043
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.167561467150258
> <JCHEM_PKA_STRONGEST_BASIC>
6.918678135670467
> <JCHEM_POLAR_SURFACE_AREA>
127.03000000000002
> <JCHEM_REFRACTIVITY>
260.21010000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate)PDB for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate)HEADER PROTEIN 11-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-22 0 HETATM 1 C UNK 0 7.276 -11.183 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.699 -11.446 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.472 -12.569 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.190 -13.931 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.761 -14.304 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.117 -15.035 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.205 -17.035 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.472 -18.389 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 2.792 -19.771 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 1.268 -19.552 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.732 -19.640 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.702 -18.444 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 -1.785 -16.906 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 -3.273 -16.510 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.337 -14.703 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.604 -13.349 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 -1.079 -13.568 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 -0.400 -12.186 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.600 -12.098 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.954 -12.831 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 2.735 -14.356 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 -1.504 -11.113 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.975 -9.547 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.866 -11.831 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.330 -11.068 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.915 -9.585 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.110 -17.802 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.715 -17.841 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.140 -18.998 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.057 -20.536 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.451 -21.335 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.569 -20.932 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.087 -22.521 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 0.431 -23.018 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -1.732 -24.019 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.294 -25.549 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.005 -18.035 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.575 -18.018 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.469 -16.173 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.490 -14.735 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 1.668 -15.907 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 0.317 -12.898 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 0.671 -11.045 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 1.593 -9.586 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.593 -7.985 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.259 -7.215 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.926 -7.215 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.260 -7.985 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.594 -7.215 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.927 -7.985 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.927 -9.525 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 8.261 -7.215 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.595 -7.985 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 10.928 -7.215 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 12.262 -7.985 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.262 -9.525 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 13.596 -7.215 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 14.929 -7.985 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 16.263 -7.215 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 17.597 -7.985 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 18.931 -7.215 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 17.597 -9.525 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.367 -17.316 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 2.948 -15.611 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 20 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 21 CONECT 7 6 8 CONECT 8 7 9 63 CONECT 9 8 10 CONECT 10 9 11 37 CONECT 11 10 12 32 CONECT 12 11 13 29 CONECT 13 12 14 CONECT 14 13 15 27 CONECT 15 14 16 CONECT 16 15 17 24 CONECT 17 16 18 CONECT 18 17 19 22 CONECT 19 18 20 CONECT 20 19 3 21 CONECT 21 20 6 CONECT 22 18 23 24 CONECT 23 22 CONECT 24 22 16 25 CONECT 25 24 26 CONECT 26 25 CONECT 27 14 28 29 CONECT 28 27 CONECT 29 27 12 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 11 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 CONECT 37 10 38 63 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 37 8 64 CONECT 64 63 MASTER 0 0 0 0 0 0 0 0 64 0 138 0 END 3D PDB for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate)SMILES for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate)CCC1=C(C)/C2=C/C3=C(C=C)C(C)=C(N3)C=C3N=C(C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C3C)C3=C4N=C(\C=C\1/N\2)C(C)=C4C(=O)C3C(=O)OC INCHI for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate)InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28+,45-30-,46-29-,47-30-,52-50+ Structure for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate)3D Structure for NP0311956 (methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2e)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate) | ||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||
| Chemical Formula | C55H74N4O5 | ||||||||||||||||||
| Average Mass | 871.2200 Da | ||||||||||||||||||
| Monoisotopic Mass | 870.56592 Da | ||||||||||||||||||
| IUPAC Name | Not Available | ||||||||||||||||||
| Traditional Name | Not Available | ||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||
| SMILES | CCC1=C(C)/C2=C/C3=C(C=C)C(C)=C(N3)C=C3N=C(C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C3C)C3=C4N=C(\C=C\1/N\2)C(C)=C4C(=O)C3C(=O)OC | ||||||||||||||||||
| InChI Identifier | InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28+,45-30-,46-29-,47-30-,52-50+ | ||||||||||||||||||
| InChI Key | DQVGVYRSVYCJRR-ZJAXRZFTSA-N | ||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||
| Not Available | |||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||
| Not Available | |||||||||||||||||||
| Species | |||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||
| Physical Properties | |||||||||||||||||||
| State | Not Available | ||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||
| References | |||||||||||||||||||
| General References |
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