Showing NP-Card for (7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone (NP0193282)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-04 10:41:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-04 10:41:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0193282 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Based on a literature review very few articles have been published on (7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]Tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)Mrv1652307042108213D 101103 0 0 0 0 999 V2000 -4.0560 3.0041 2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 2.0333 2.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 1.5574 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 1.8331 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 2.6397 1.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 4.0131 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 4.9380 2.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 4.5076 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 5.7174 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 3.9044 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 2.8593 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 3.0588 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 3.8623 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 3.4911 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 2.0718 0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1247 1.7215 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 1.7504 -1.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2972 1.6169 -1.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 0.4831 -1.5476 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8748 0.7564 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 2.0171 -2.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.1262 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -0.0252 -4.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -1.0560 -1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -1.3379 -0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3520 -1.8670 0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8748 -2.5895 1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -2.7838 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -3.0254 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -3.2246 1.2586 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6404 -4.5916 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -2.9417 1.7308 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5199 -3.5490 3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -3.3105 0.9129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9775 -4.7709 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 -2.5648 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5919 -1.8459 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9128 -1.4839 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 -1.4087 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 -1.5308 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 -0.8273 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 -1.3267 -2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4265 -2.1852 -3.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -1.0222 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -1.5382 -4.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -0.2045 -2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.3110 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 0.0225 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 0.6543 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 0.5960 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 1.2068 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 1.2867 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 2.7407 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 3.9051 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 3.2956 3.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 2.3028 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 5.3680 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 6.2081 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 6.4788 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 4.2266 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 1.7906 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 2.5723 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 4.7861 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 4.2711 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 1.3888 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 0.6917 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 2.4040 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 1.7627 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 2.5305 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 2.5311 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -0.1454 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -0.1136 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 0.9966 -4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 -0.7333 -4.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.1793 -4.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.6949 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -2.1172 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.4871 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.0067 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -2.9181 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -3.2998 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -3.0792 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -2.5089 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -5.1653 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -5.1723 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -4.5489 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -1.8499 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -3.2570 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -3.0993 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 -5.1240 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 -4.8530 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -5.4417 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 -2.6644 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0071 -0.3881 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7558 -1.8508 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 -1.9586 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 -2.5331 -3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -1.2403 -4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 -1.0288 -4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -2.6337 -4.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 0.0652 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 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 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 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 1 0 0 0 0 22 24 2 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 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 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 47 51 1 0 0 0 0 51 52 2 0 0 0 0 49 3 1 0 0 0 0 51 4 1 0 0 0 0 48 41 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 5 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 14 64 1 0 0 0 0 15 65 1 1 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 69 1 6 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 1 0 0 0 27 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 1 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 1 0 0 0 33 88 1 0 0 0 0 34 89 1 6 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 36 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 43 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 M END 3D MOL for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)RDKit 3D 101103 0 0 0 0 0 0 0 0999 V2000 -4.0560 3.0041 2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 2.0333 2.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 1.5574 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 1.8331 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 2.6397 1.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 4.0131 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 4.9380 2.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 4.5076 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 5.7174 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 3.9044 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 2.8593 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 3.0588 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 3.8623 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 3.4911 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 2.0718 0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1247 1.7215 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 1.7504 -1.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2972 1.6169 -1.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 0.4831 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 0.7564 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 2.0171 -2.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.1262 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -0.0252 -4.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -1.0560 -1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -1.3379 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -1.8670 0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8748 -2.5895 1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -2.7838 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -3.0254 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -3.2246 1.2586 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6404 -4.5916 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -2.9417 1.7308 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5199 -3.5490 3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -3.3105 0.9129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9775 -4.7709 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 -2.5648 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 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-1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 6.2081 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 6.4788 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 4.2266 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 1.7906 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 2.5723 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 4.7861 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 4.2711 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 1.3888 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 0.6917 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 2.4040 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 1.7627 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 2.5305 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 2.5311 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -0.1454 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -0.1136 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 0.9966 -4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 -0.7333 -4.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.1793 -4.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.6949 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -2.1172 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.4871 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.0067 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -2.9181 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -3.2998 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -3.0792 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -2.5089 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -5.1653 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -5.1723 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -4.5489 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -1.8499 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -3.2570 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -3.0993 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 -5.1240 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 -4.8530 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -5.4417 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 -2.6644 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0071 -0.3881 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7558 -1.8508 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 -1.9586 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 -2.5331 -3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -1.2403 -4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 -1.0288 -4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -2.6337 -4.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 0.0652 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 47 51 1 0 51 52 2 0 49 3 1 0 51 4 1 0 48 41 1 0 1 53 1 0 1 54 1 0 1 55 1 0 5 56 1 0 9 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 11 61 1 0 12 62 1 0 13 63 1 0 14 64 1 0 15 65 1 1 16 66 1 0 16 67 1 0 16 68 1 0 17 69 1 6 18 70 1 0 19 71 1 0 19 72 1 0 23 73 1 0 23 74 1 0 23 75 1 0 24 76 1 0 25 77 1 0 25 78 1 0 26 79 1 1 27 80 1 0 28 81 1 0 29 82 1 0 30 83 1 1 31 84 1 0 31 85 1 0 31 86 1 0 32 87 1 1 33 88 1 0 34 89 1 6 35 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 38 94 1 0 38 95 1 0 38 96 1 0 43 97 1 0 45 98 1 0 45 99 1 0 45100 1 0 46101 1 0 M END 3D SDF for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)Mrv1652307042108213D 101103 0 0 0 0 999 V2000 -4.0560 3.0041 2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 2.0333 2.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 1.5574 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 1.8331 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 2.6397 1.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 4.0131 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 4.9380 2.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 4.5076 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 5.7174 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 3.9044 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 2.8593 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 3.0588 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 3.8623 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 3.4911 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 2.0718 0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1247 1.7215 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 1.7504 -1.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2972 1.6169 -1.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 0.4831 -1.5476 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8748 0.7564 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 2.0171 -2.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.1262 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -0.0252 -4.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -1.0560 -1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -1.3379 -0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3520 -1.8670 0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8748 -2.5895 1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -2.7838 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -3.0254 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -3.2246 1.2586 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6404 -4.5916 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -2.9417 1.7308 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5199 -3.5490 3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -3.3105 0.9129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9775 -4.7709 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 -2.5648 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5919 -1.8459 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9128 -1.4839 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 -1.4087 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 -1.5308 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 -0.8273 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 -1.3267 -2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4265 -2.1852 -3.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -1.0222 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -1.5382 -4.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -0.2045 -2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.3110 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 0.0225 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 0.6543 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 0.5960 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 1.2068 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 1.2867 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 2.7407 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 3.9051 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 3.2956 3.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 2.3028 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 5.3680 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 6.2081 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 6.4788 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 4.2266 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 1.7906 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 2.5723 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 4.7861 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 4.2711 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 1.3888 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 0.6917 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 2.4040 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 1.7627 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 2.5305 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 2.5311 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -0.1454 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -0.1136 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 0.9966 -4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 -0.7333 -4.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.1793 -4.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.6949 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -2.1172 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.4871 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.0067 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -2.9181 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -3.2998 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -3.0792 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -2.5089 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -5.1653 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -5.1723 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -4.5489 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -1.8499 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -3.2570 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -3.0993 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 -5.1240 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 -4.8530 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -5.4417 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 -2.6644 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0071 -0.3881 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7558 -1.8508 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 -1.9586 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 -2.5331 -3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -1.2403 -4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 -1.0288 -4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -2.6337 -4.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 0.0652 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 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 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 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 1 0 0 0 0 22 24 2 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 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 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 47 51 1 0 0 0 0 51 52 2 0 0 0 0 49 3 1 0 0 0 0 51 4 1 0 0 0 0 48 41 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 5 56 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 14 64 1 0 0 0 0 15 65 1 1 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 69 1 6 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 79 1 1 0 0 0 27 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 1 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 32 87 1 1 0 0 0 33 88 1 0 0 0 0 34 89 1 6 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 36 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 43 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 M END > <DATABASE_ID> NP0193282 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C3=O > <INCHI_IDENTIFIER> InChI=1S/C41H49NO10/c1-21-12-10-9-11-13-24(4)41(51)42-34-38(49)29-19-27(7)37(48)33(32(29)39(50)40(34)52-8)36(47)26(6)18-25(5)35(46)23(3)15-17-28(43)16-14-22(2)31(45)20-30(21)44/h9-15,17-19,21,23,25,28,30,35,43-44,46,48H,16,20H2,1-8H3,(H,42,51)/b11-9?,12-10-,17-15-,22-14-,24-13-,26-18-/t21-,23-,25-,28-,30-,35-/m0/s1 > <INCHI_KEY> AWDFLSTVICEQJQ-GWFYTTDPSA-N > <FORMULA> C41H49NO10 > <MOLECULAR_WEIGHT> 715.84 > <EXACT_MASS> 715.335646782 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 101 > <JCHEM_AVERAGE_POLARIZABILITY> 76.69540923885381 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone > <ALOGPS_LOGP> 4.13 > <JCHEM_LOGP> 4.825729411666668 > <ALOGPS_LOGS> -5.52 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.340648939529366 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.414190400845665 > <JCHEM_PKA_STRONGEST_BASIC> -0.7502489337177519 > <JCHEM_POLAR_SURFACE_AREA> 187.52999999999997 > <JCHEM_REFRACTIVITY> 207.5217000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.16e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)RDKit 3D 101103 0 0 0 0 0 0 0 0999 V2000 -4.0560 3.0041 2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 2.0333 2.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 1.5574 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 1.8331 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 2.6397 1.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 4.0131 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 4.9380 2.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 4.5076 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 5.7174 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 3.9044 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 2.8593 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 3.0588 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 3.8623 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 3.4911 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 2.0718 0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1247 1.7215 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 1.7504 -1.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2972 1.6169 -1.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 0.4831 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 0.7564 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 2.0171 -2.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.1262 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -0.0252 -4.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -1.0560 -1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -1.3379 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -1.8670 0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8748 -2.5895 1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -2.7838 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -3.0254 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -3.2246 1.2586 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6404 -4.5916 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -2.9417 1.7308 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5199 -3.5490 3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -3.3105 0.9129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9775 -4.7709 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 -2.5648 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5919 -1.8459 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9128 -1.4839 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 -1.4087 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 -1.5308 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 -0.8273 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 -1.3267 -2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4265 -2.1852 -3.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -1.0222 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -1.5382 -4.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -0.2045 -2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.3110 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 0.0225 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 0.6543 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 0.5960 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 1.2068 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 1.2867 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 2.7407 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 3.9051 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 3.2956 3.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 2.3028 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 5.3680 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 6.2081 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 6.4788 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 4.2266 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 1.7906 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 2.5723 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 4.7861 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 4.2711 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 1.3888 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4838 0.6917 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 2.4040 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0212 1.7627 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 2.5305 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 2.5311 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -0.1454 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -0.1136 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 0.9966 -4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 -0.7333 -4.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.1793 -4.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.6949 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -2.1172 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -0.4871 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.0067 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -2.9181 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -3.2998 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -3.0792 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -2.5089 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -5.1653 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -5.1723 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -4.5489 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -1.8499 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -3.2570 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -3.0993 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 -5.1240 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 -4.8530 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -5.4417 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 -2.6644 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0071 -0.3881 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7558 -1.8508 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 -1.9586 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 -2.5331 -3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -1.2403 -4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 -1.0288 -4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -2.6337 -4.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 0.0652 -2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 47 51 1 0 51 52 2 0 49 3 1 0 51 4 1 0 48 41 1 0 1 53 1 0 1 54 1 0 1 55 1 0 5 56 1 0 9 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 11 61 1 0 12 62 1 0 13 63 1 0 14 64 1 0 15 65 1 1 16 66 1 0 16 67 1 0 16 68 1 0 17 69 1 6 18 70 1 0 19 71 1 0 19 72 1 0 23 73 1 0 23 74 1 0 23 75 1 0 24 76 1 0 25 77 1 0 25 78 1 0 26 79 1 1 27 80 1 0 28 81 1 0 29 82 1 0 30 83 1 1 31 84 1 0 31 85 1 0 31 86 1 0 32 87 1 1 33 88 1 0 34 89 1 6 35 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 38 94 1 0 38 95 1 0 38 96 1 0 43 97 1 0 45 98 1 0 45 99 1 0 45100 1 0 46101 1 0 M END PDB for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.056 3.004 2.885 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.051 2.033 2.916 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.448 1.557 1.653 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.263 1.833 1.126 0.00 0.00 C+0 HETATM 5 N UNK 0 -0.220 2.640 1.806 0.00 0.00 N+0 HETATM 6 C UNK 0 0.057 4.013 1.519 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.233 4.938 2.364 0.00 0.00 O+0 HETATM 8 C UNK 0 0.680 4.508 0.278 0.00 0.00 C+0 HETATM 9 C UNK 0 0.124 5.717 -0.405 0.00 0.00 C+0 HETATM 10 C UNK 0 1.749 3.904 -0.280 0.00 0.00 C+0 HETATM 11 C UNK 0 2.500 2.859 0.402 0.00 0.00 C+0 HETATM 12 C UNK 0 3.316 3.059 1.428 0.00 0.00 C+0 HETATM 13 C UNK 0 4.513 3.862 1.353 0.00 0.00 C+0 HETATM 14 C UNK 0 5.518 3.491 0.537 0.00 0.00 C+0 HETATM 15 C UNK 0 5.814 2.072 0.212 0.00 0.00 C+0 HETATM 16 C UNK 0 7.125 1.722 0.906 0.00 0.00 C+0 HETATM 17 C UNK 0 5.926 1.750 -1.230 0.00 0.00 C+0 HETATM 18 O UNK 0 7.297 1.617 -1.550 0.00 0.00 O+0 HETATM 19 C UNK 0 5.147 0.483 -1.548 0.00 0.00 C+0 HETATM 20 C UNK 0 3.875 0.756 -2.223 0.00 0.00 C+0 HETATM 21 O UNK 0 3.656 2.017 -2.448 0.00 0.00 O+0 HETATM 22 C UNK 0 2.840 -0.126 -2.676 0.00 0.00 C+0 HETATM 23 C UNK 0 2.318 -0.025 -4.110 0.00 0.00 C+0 HETATM 24 C UNK 0 2.273 -1.056 -1.926 0.00 0.00 C+0 HETATM 25 C UNK 0 2.562 -1.338 -0.519 0.00 0.00 C+0 HETATM 26 C UNK 0 1.352 -1.867 0.209 0.00 0.00 C+0 HETATM 27 O UNK 0 1.875 -2.590 1.315 0.00 0.00 O+0 HETATM 28 C UNK 0 0.503 -2.784 -0.523 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.754 -3.025 -0.155 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.043 -3.225 1.259 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.640 -4.592 1.774 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.411 -2.942 1.731 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.520 -3.549 3.017 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.583 -3.311 0.913 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.978 -4.771 1.004 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.757 -2.565 1.447 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.592 -1.846 0.722 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.913 -1.484 1.355 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.283 -1.409 -0.651 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.159 -1.531 -1.526 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.985 -0.827 -1.055 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.589 -1.327 -2.279 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.426 -2.185 -3.033 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.383 -1.022 -2.826 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.920 -1.538 -4.142 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.583 -0.205 -2.112 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.972 0.311 -0.869 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.198 0.023 -0.290 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.416 0.654 0.963 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.460 0.596 1.760 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.004 1.207 -0.176 0.00 0.00 C+0 HETATM 52 O UNK 0 0.042 1.287 -0.965 0.00 0.00 O+0 HETATM 53 H UNK 0 -4.965 2.741 2.334 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.605 3.905 2.368 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.255 3.296 3.935 0.00 0.00 H+0 HETATM 56 H UNK 0 0.470 2.303 2.620 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.689 5.368 -1.104 0.00 0.00 H+0 HETATM 58 H UNK 0 0.883 6.208 -1.046 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.229 6.479 0.301 0.00 0.00 H+0 HETATM 60 H UNK 0 2.020 4.227 -1.302 0.00 0.00 H+0 HETATM 61 H UNK 0 2.420 1.791 0.060 0.00 0.00 H+0 HETATM 62 H UNK 0 3.014 2.572 2.386 0.00 0.00 H+0 HETATM 63 H UNK 0 4.658 4.786 1.945 0.00 0.00 H+0 HETATM 64 H UNK 0 6.118 4.271 0.116 0.00 0.00 H+0 HETATM 65 H UNK 0 5.066 1.389 0.685 0.00 0.00 H+0 HETATM 66 H UNK 0 7.484 0.692 0.613 0.00 0.00 H+0 HETATM 67 H UNK 0 7.955 2.404 0.628 0.00 0.00 H+0 HETATM 68 H UNK 0 7.021 1.763 2.021 0.00 0.00 H+0 HETATM 69 H UNK 0 5.549 2.531 -1.925 0.00 0.00 H+0 HETATM 70 H UNK 0 7.686 2.531 -1.563 0.00 0.00 H+0 HETATM 71 H UNK 0 5.094 -0.145 -0.641 0.00 0.00 H+0 HETATM 72 H UNK 0 5.853 -0.114 -2.214 0.00 0.00 H+0 HETATM 73 H UNK 0 2.471 0.997 -4.504 0.00 0.00 H+0 HETATM 74 H UNK 0 2.814 -0.733 -4.772 0.00 0.00 H+0 HETATM 75 H UNK 0 1.221 -0.179 -4.045 0.00 0.00 H+0 HETATM 76 H UNK 0 1.497 -1.695 -2.408 0.00 0.00 H+0 HETATM 77 H UNK 0 3.374 -2.117 -0.407 0.00 0.00 H+0 HETATM 78 H UNK 0 2.926 -0.487 0.079 0.00 0.00 H+0 HETATM 79 H UNK 0 0.842 -1.007 0.675 0.00 0.00 H+0 HETATM 80 H UNK 0 2.783 -2.918 1.119 0.00 0.00 H+0 HETATM 81 H UNK 0 0.893 -3.300 -1.403 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.558 -3.079 -0.883 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.370 -2.509 1.827 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.045 -5.165 1.030 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.559 -5.172 2.087 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.018 -4.549 2.692 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.494 -1.850 1.972 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.680 -3.257 3.488 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.429 -3.099 -0.135 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.112 -5.124 2.049 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.975 -4.853 0.523 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.309 -5.442 0.428 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.884 -2.664 2.540 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.007 -0.388 1.477 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.756 -1.851 0.702 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.037 -1.959 2.326 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.120 -2.533 -3.922 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.728 -1.240 -4.875 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.012 -1.029 -4.480 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.886 -2.634 -4.168 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.606 0.065 -2.508 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 CONECT 3 2 4 49 CONECT 4 3 5 51 CONECT 5 4 6 56 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 57 58 59 CONECT 10 8 11 60 CONECT 11 10 12 61 CONECT 12 11 13 62 CONECT 13 12 14 63 CONECT 14 13 15 64 CONECT 15 14 16 17 65 CONECT 16 15 66 67 68 CONECT 17 15 18 19 69 CONECT 18 17 70 CONECT 19 17 20 71 72 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 73 74 75 CONECT 24 22 25 76 CONECT 25 24 26 77 78 CONECT 26 25 27 28 79 CONECT 27 26 80 CONECT 28 26 29 81 CONECT 29 28 30 82 CONECT 30 29 31 32 83 CONECT 31 30 84 85 86 CONECT 32 30 33 34 87 CONECT 33 32 88 CONECT 34 32 35 36 89 CONECT 35 34 90 91 92 CONECT 36 34 37 93 CONECT 37 36 38 39 CONECT 38 37 94 95 96 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 48 CONECT 42 41 43 44 CONECT 43 42 97 CONECT 44 42 45 46 CONECT 45 44 98 99 100 CONECT 46 44 47 101 CONECT 47 46 48 51 CONECT 48 47 49 41 CONECT 49 48 50 3 CONECT 50 49 CONECT 51 47 52 4 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 5 CONECT 57 9 CONECT 58 9 CONECT 59 9 CONECT 60 10 CONECT 61 11 CONECT 62 12 CONECT 63 13 CONECT 64 14 CONECT 65 15 CONECT 66 16 CONECT 67 16 CONECT 68 16 CONECT 69 17 CONECT 70 18 CONECT 71 19 CONECT 72 19 CONECT 73 23 CONECT 74 23 CONECT 75 23 CONECT 76 24 CONECT 77 25 CONECT 78 25 CONECT 79 26 CONECT 80 27 CONECT 81 28 CONECT 82 29 CONECT 83 30 CONECT 84 31 CONECT 85 31 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 34 CONECT 90 35 CONECT 91 35 CONECT 92 35 CONECT 93 36 CONECT 94 38 CONECT 95 38 CONECT 96 38 CONECT 97 43 CONECT 98 45 CONECT 99 45 CONECT 100 45 CONECT 101 46 MASTER 0 0 0 0 0 0 0 0 101 0 206 0 END 3D PDB for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)SMILES for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C3=O INCHI for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)InChI=1S/C41H49NO10/c1-21-12-10-9-11-13-24(4)41(51)42-34-38(49)29-19-27(7)37(48)33(32(29)39(50)40(34)52-8)36(47)26(6)18-25(5)35(46)23(3)15-17-28(43)16-14-22(2)31(45)20-30(21)44/h9-15,17-19,21,23,25,28,30,35,43-44,46,48H,16,20H2,1-8H3,(H,42,51)/b11-9?,12-10-,17-15-,22-14-,24-13-,26-18-/t21-,23-,25-,28-,30-,35-/m0/s1 Structure for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)3D Structure for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H49NO10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 715.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 715.33565 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (7Z,9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H49NO10/c1-21-12-10-9-11-13-24(4)41(51)42-34-38(49)29-19-27(7)37(48)33(32(29)39(50)40(34)52-8)36(47)26(6)18-25(5)35(46)23(3)15-17-28(43)16-14-22(2)31(45)20-30(21)44/h9-15,17-19,21,23,25,28,30,35,43-44,46,48H,16,20H2,1-8H3,(H,42,51)/b11-9?,12-10-,17-15-,22-14-,24-13-,26-18-/t21-,23-,25-,28-,30-,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AWDFLSTVICEQJQ-GWFYTTDPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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