Showing NP-Card for (7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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 (NP0196085)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-04 14:05:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-04 14:05:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0196085 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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,14R,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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 NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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)Mrv1652307042107573D 98100 0 0 0 0 999 V2000 4.3797 2.6410 3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 3.4883 2.8528 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 2.9063 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 3.5331 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 4.8834 0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 5.1139 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 5.6366 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 4.8276 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 3.6490 2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 2.3886 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 2.0238 2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 2.9354 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 3.2986 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 2.3264 -0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6145 2.8878 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 2.1387 -1.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2829 1.4017 -0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.5475 -2.7084 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5267 0.5286 -2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 0.6262 -3.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -0.5718 -2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -0.8362 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.4162 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -1.6630 -2.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5369 -3.1948 -2.0031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3382 -3.5894 -2.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -3.7669 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -3.6629 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -3.7585 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6550 -5.1790 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -3.5588 1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3067 -3.9225 2.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -2.0703 1.5754 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3172 -1.3545 2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -1.8437 2.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -1.6562 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -1.6789 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -1.4480 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.1103 -0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 -0.5191 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -1.0926 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -2.3900 -2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -0.4574 -2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -1.0565 -4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 0.7884 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 1.3834 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.7445 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 1.5268 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 1.1999 2.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 2.7553 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 3.0954 -2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 3.3689 4.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 2.4343 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.7500 4.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 5.8578 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 5.5602 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 3.7669 3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 1.6292 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.9799 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 3.3920 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 4.3603 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 1.2908 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 2.0488 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 3.4442 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 3.6208 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 3.1589 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.6784 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 1.1210 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 2.4088 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 -0.5243 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 -0.1436 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 -1.8444 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -1.9540 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -1.3121 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -1.1843 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -3.5374 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -4.4630 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -4.2912 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -3.5035 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 -3.0608 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -5.6847 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -5.1793 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -5.8082 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -4.1175 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -4.2579 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 -1.7144 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -0.5691 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -0.9209 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 -2.0812 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -1.8371 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 -2.4391 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -0.6782 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 -2.0356 3.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -2.7976 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 -0.4162 -4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -1.2997 -4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -2.0429 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 1.3478 -3.1879 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 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 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 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 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 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 46 50 1 0 0 0 0 50 51 2 0 0 0 0 48 3 1 0 0 0 0 50 4 1 0 0 0 0 47 40 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 5 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 1 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 6 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 6 0 0 0 26 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 6 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 6 0 0 0 32 85 1 0 0 0 0 33 86 1 6 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 35 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 42 94 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 M END 3D MOL for NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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 98100 0 0 0 0 0 0 0 0999 V2000 4.3797 2.6410 3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 3.4883 2.8528 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 2.9063 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 3.5331 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 4.8834 0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 5.1139 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 5.6366 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 4.8276 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 3.6490 2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 2.3886 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 2.0238 2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 2.9354 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 3.2986 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 2.3264 -0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6145 2.8878 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 2.1387 -1.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2829 1.4017 -0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.5475 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 0.5286 -2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 0.6262 -3.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -0.5718 -2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -0.8362 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.4162 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -1.6630 -2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -3.1948 -2.0031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3382 -3.5894 -2.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -3.7669 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -3.6629 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -3.7585 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6550 -5.1790 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -3.5588 1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3067 -3.9225 2.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -2.0703 1.5754 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3172 -1.3545 2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -1.8437 2.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -1.6562 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -1.6789 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -1.4480 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.1103 -0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 -0.5191 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -1.0926 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -2.3900 -2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -0.4574 -2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -1.0565 -4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 0.7884 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 1.3834 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.7445 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 1.5268 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 1.1999 2.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 2.7553 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 3.0954 -2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 3.3689 4.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 2.4343 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.7500 4.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 5.8578 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 5.5602 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 3.7669 3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 1.6292 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.9799 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 3.3920 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 4.3603 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 1.2908 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 2.0488 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 3.4442 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 3.6208 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 3.1589 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.6784 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 1.1210 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 2.4088 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 -0.5243 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 -0.1436 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 -1.8444 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -1.9540 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -1.3121 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -1.1843 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -3.5374 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -4.4630 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -4.2912 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -3.5035 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 -3.0608 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -5.6847 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -5.1793 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -5.8082 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -4.1175 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -4.2579 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 -1.7144 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -0.5691 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -0.9209 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 -2.0812 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -1.8371 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 -2.4391 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -0.6782 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 -2.0356 3.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -2.7976 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 -0.4162 -4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -1.2997 -4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -2.0429 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 1.3478 -3.1879 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 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 46 50 1 0 50 51 2 0 48 3 1 0 50 4 1 0 47 40 1 0 1 52 1 0 1 53 1 0 1 54 1 0 5 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 11 59 1 0 12 60 1 0 13 61 1 0 14 62 1 1 15 63 1 0 15 64 1 0 15 65 1 0 16 66 1 6 17 67 1 0 18 68 1 0 18 69 1 0 22 70 1 0 22 71 1 0 22 72 1 0 23 73 1 0 24 74 1 0 24 75 1 0 25 76 1 6 26 77 1 0 27 78 1 0 28 79 1 0 29 80 1 6 30 81 1 0 30 82 1 0 30 83 1 0 31 84 1 6 32 85 1 0 33 86 1 6 34 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 37 91 1 0 37 92 1 0 37 93 1 0 42 94 1 0 44 95 1 0 44 96 1 0 44 97 1 0 45 98 1 0 M END 3D SDF for NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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)Mrv1652307042107573D 98100 0 0 0 0 999 V2000 4.3797 2.6410 3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 3.4883 2.8528 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 2.9063 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 3.5331 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 4.8834 0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 5.1139 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 5.6366 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 4.8276 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 3.6490 2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 2.3886 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 2.0238 2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 2.9354 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 3.2986 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 2.3264 -0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6145 2.8878 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 2.1387 -1.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2829 1.4017 -0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.5475 -2.7084 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5267 0.5286 -2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 0.6262 -3.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -0.5718 -2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -0.8362 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.4162 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -1.6630 -2.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5369 -3.1948 -2.0031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3382 -3.5894 -2.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -3.7669 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -3.6629 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -3.7585 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6550 -5.1790 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -3.5588 1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3067 -3.9225 2.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -2.0703 1.5754 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3172 -1.3545 2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -1.8437 2.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -1.6562 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -1.6789 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -1.4480 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.1103 -0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 -0.5191 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -1.0926 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -2.3900 -2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -0.4574 -2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -1.0565 -4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 0.7884 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 1.3834 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.7445 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 1.5268 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 1.1999 2.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 2.7553 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 3.0954 -2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 3.3689 4.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 2.4343 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.7500 4.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 5.8578 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 5.5602 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 3.7669 3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 1.6292 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.9799 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 3.3920 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 4.3603 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 1.2908 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 2.0488 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 3.4442 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 3.6208 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 3.1589 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.6784 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 1.1210 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 2.4088 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 -0.5243 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 -0.1436 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 -1.8444 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -1.9540 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -1.3121 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -1.1843 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -3.5374 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -4.4630 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -4.2912 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -3.5035 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 -3.0608 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -5.6847 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -5.1793 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -5.8082 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -4.1175 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -4.2579 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 -1.7144 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -0.5691 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -0.9209 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 -2.0812 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -1.8371 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 -2.4391 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -0.6782 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 -2.0356 3.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -2.7976 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 -0.4162 -4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -1.2997 -4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -2.0429 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 1.3478 -3.1879 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 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 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 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 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 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 46 50 1 0 0 0 0 50 51 2 0 0 0 0 48 3 1 0 0 0 0 50 4 1 0 0 0 0 47 40 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 5 55 1 0 0 0 0 8 56 1 0 0 0 0 9 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 14 62 1 1 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 6 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 6 0 0 0 26 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 6 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 31 84 1 6 0 0 0 32 85 1 0 0 0 0 33 86 1 6 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 35 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 42 94 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 M END > <DATABASE_ID> NP0196085 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C([H])=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(SC([H])([H])[H])C3=O > <INCHI_IDENTIFIER> InChI=1S/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18-/t21-,23+,24+,27-,29+,35+/m1/s1 > <INCHI_KEY> POAHCCMNKFMDNG-VJGZXBOKSA-N > <FORMULA> C40H47NO9S > <MOLECULAR_WEIGHT> 717.87 > <EXACT_MASS> 717.297153271 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 98 > <JCHEM_AVERAGE_POLARIZABILITY> 74.57208288619489 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (7Z,9S,10S,11S,12Z,14R,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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> 4.16 > <JCHEM_LOGP> 5.217875096000002 > <ALOGPS_LOGS> -5.44 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.628805851141308 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.463497245300265 > <JCHEM_PKA_STRONGEST_BASIC> -0.7503027209932313 > <JCHEM_POLAR_SURFACE_AREA> 178.29999999999998 > <JCHEM_REFRACTIVITY> 209.1914000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.61e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (7Z,9S,10S,11S,12Z,14R,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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 NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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 98100 0 0 0 0 0 0 0 0999 V2000 4.3797 2.6410 3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 3.4883 2.8528 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 2.9063 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 3.5331 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 4.8834 0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 5.1139 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 5.6366 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 4.8276 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 3.6490 2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 2.3886 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 2.0238 2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 2.9354 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 3.2986 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 2.3264 -0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6145 2.8878 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 2.1387 -1.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2829 1.4017 -0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.5475 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 0.5286 -2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 0.6262 -3.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -0.5718 -2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -0.8362 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.4162 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -1.6630 -2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -3.1948 -2.0031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3382 -3.5894 -2.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -3.7669 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -3.6629 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -3.7585 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6550 -5.1790 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -3.5588 1.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3067 -3.9225 2.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -2.0703 1.5754 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3172 -1.3545 2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -1.8437 2.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -1.6562 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -1.6789 2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 -1.4480 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.1103 -0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 -0.5191 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -1.0926 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -2.3900 -2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -0.4574 -2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -1.0565 -4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 0.7884 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 1.3834 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.7445 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 1.5268 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 1.1999 2.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 2.7553 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 3.0954 -2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 3.3689 4.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 2.4343 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.7500 4.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 5.8578 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 5.5602 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 3.7669 3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 1.6292 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.9799 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 3.3920 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 4.3603 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 1.2908 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 2.0488 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 3.4442 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 3.6208 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 3.1589 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.6784 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 1.1210 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 2.4088 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 -0.5243 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 -0.1436 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 -1.8444 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -1.9540 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -1.3121 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -1.1843 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -3.5374 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -4.4630 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -4.2912 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -3.5035 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 -3.0608 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -5.6847 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -5.1793 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -5.8082 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -4.1175 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -4.2579 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 -1.7144 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -0.5691 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -0.9209 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 -2.0812 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -1.8371 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 -2.4391 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -0.6782 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 -2.0356 3.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -2.7976 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 -0.4162 -4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -1.2997 -4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -2.0429 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 1.3478 -3.1879 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 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 46 50 1 0 50 51 2 0 48 3 1 0 50 4 1 0 47 40 1 0 1 52 1 0 1 53 1 0 1 54 1 0 5 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 11 59 1 0 12 60 1 0 13 61 1 0 14 62 1 1 15 63 1 0 15 64 1 0 15 65 1 0 16 66 1 6 17 67 1 0 18 68 1 0 18 69 1 0 22 70 1 0 22 71 1 0 22 72 1 0 23 73 1 0 24 74 1 0 24 75 1 0 25 76 1 6 26 77 1 0 27 78 1 0 28 79 1 0 29 80 1 6 30 81 1 0 30 82 1 0 30 83 1 0 31 84 1 6 32 85 1 0 33 86 1 6 34 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 37 91 1 0 37 92 1 0 37 93 1 0 42 94 1 0 44 95 1 0 44 96 1 0 44 97 1 0 45 98 1 0 M END PDB for NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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 4.380 2.641 3.544 0.00 0.00 C+0 HETATM 2 S UNK 0 3.026 3.488 2.853 0.00 0.00 S+0 HETATM 3 C UNK 0 2.481 2.906 1.177 0.00 0.00 C+0 HETATM 4 C UNK 0 1.769 3.533 0.232 0.00 0.00 C+0 HETATM 5 N UNK 0 1.190 4.883 0.345 0.00 0.00 N+0 HETATM 6 C UNK 0 -0.150 5.114 0.874 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.006 5.637 0.061 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.632 4.828 2.206 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.445 3.649 2.822 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.933 2.389 2.323 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.236 2.024 2.273 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.257 2.935 1.863 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.370 3.299 0.581 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.495 2.326 -0.533 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.614 2.888 -1.406 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.281 2.139 -1.362 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.283 1.402 -0.725 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.500 1.548 -2.708 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.527 0.529 -2.874 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.229 0.626 -3.962 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.890 -0.572 -2.024 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.350 -0.836 -1.725 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.045 -1.416 -1.450 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.704 -1.663 -2.043 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.537 -3.195 -2.003 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.338 -3.589 -2.527 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.926 -3.767 -0.717 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.110 -3.663 0.318 0.00 0.00 C+0 HETATM 29 C UNK 0 0.334 -3.759 0.133 0.00 0.00 C+0 HETATM 30 C UNK 0 0.655 -5.179 -0.351 0.00 0.00 C+0 HETATM 31 C UNK 0 1.091 -3.559 1.461 0.00 0.00 C+0 HETATM 32 O UNK 0 0.307 -3.922 2.532 0.00 0.00 O+0 HETATM 33 C UNK 0 1.456 -2.070 1.575 0.00 0.00 C+0 HETATM 34 C UNK 0 0.317 -1.355 2.314 0.00 0.00 C+0 HETATM 35 C UNK 0 2.689 -1.844 2.315 0.00 0.00 C+0 HETATM 36 C UNK 0 3.868 -1.656 1.746 0.00 0.00 C+0 HETATM 37 C UNK 0 5.062 -1.679 2.648 0.00 0.00 C+0 HETATM 38 C UNK 0 4.066 -1.448 0.306 0.00 0.00 C+0 HETATM 39 O UNK 0 4.963 -2.110 -0.266 0.00 0.00 O+0 HETATM 40 C UNK 0 3.299 -0.519 -0.539 0.00 0.00 C+0 HETATM 41 C UNK 0 3.023 -1.093 -1.784 0.00 0.00 C+0 HETATM 42 O UNK 0 3.494 -2.390 -2.105 0.00 0.00 O+0 HETATM 43 C UNK 0 2.304 -0.457 -2.744 0.00 0.00 C+0 HETATM 44 C UNK 0 2.003 -1.056 -4.071 0.00 0.00 C+0 HETATM 45 C UNK 0 1.853 0.788 -2.439 0.00 0.00 C+0 HETATM 46 C UNK 0 2.120 1.383 -1.195 0.00 0.00 C+0 HETATM 47 C UNK 0 2.850 0.745 -0.217 0.00 0.00 C+0 HETATM 48 C UNK 0 3.027 1.527 0.985 0.00 0.00 C+0 HETATM 49 O UNK 0 3.655 1.200 2.070 0.00 0.00 O+0 HETATM 50 C UNK 0 1.576 2.755 -0.999 0.00 0.00 C+0 HETATM 51 O UNK 0 0.921 3.095 -2.101 0.00 0.00 O+0 HETATM 52 H UNK 0 4.874 3.369 4.304 0.00 0.00 H+0 HETATM 53 H UNK 0 5.241 2.434 2.873 0.00 0.00 H+0 HETATM 54 H UNK 0 4.064 1.750 4.158 0.00 0.00 H+0 HETATM 55 H UNK 0 1.641 5.858 0.046 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.204 5.560 2.842 0.00 0.00 H+0 HETATM 57 H UNK 0 0.132 3.767 3.784 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.243 1.629 1.974 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.502 0.980 2.593 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.028 3.392 2.546 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.391 4.360 0.287 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.779 1.291 -0.177 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.197 2.049 -1.832 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.365 3.444 -0.769 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.249 3.621 -2.121 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.825 3.159 -1.496 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.576 0.678 -0.166 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.514 1.121 -3.049 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.651 2.409 -3.425 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.925 -0.524 -2.624 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.695 -0.144 -0.905 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.554 -1.844 -1.392 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.286 -1.954 -0.541 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.634 -1.312 -3.086 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.875 -1.184 -1.489 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.311 -3.537 -2.760 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.433 -4.463 -2.942 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.894 -4.291 -0.570 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.485 -3.503 1.343 0.00 0.00 H+0 HETATM 80 H UNK 0 0.791 -3.061 -0.561 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.244 -5.685 -0.754 0.00 0.00 H+0 HETATM 82 H UNK 0 1.416 -5.179 -1.153 0.00 0.00 H+0 HETATM 83 H UNK 0 0.978 -5.808 0.517 0.00 0.00 H+0 HETATM 84 H UNK 0 2.042 -4.117 1.384 0.00 0.00 H+0 HETATM 85 H UNK 0 0.848 -4.258 3.296 0.00 0.00 H+0 HETATM 86 H UNK 0 1.526 -1.714 0.559 0.00 0.00 H+0 HETATM 87 H UNK 0 0.780 -0.569 2.929 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.391 -0.921 1.554 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.178 -2.081 2.982 0.00 0.00 H+0 HETATM 90 H UNK 0 2.583 -1.837 3.417 0.00 0.00 H+0 HETATM 91 H UNK 0 5.810 -2.439 2.274 0.00 0.00 H+0 HETATM 92 H UNK 0 5.527 -0.678 2.716 0.00 0.00 H+0 HETATM 93 H UNK 0 4.800 -2.036 3.662 0.00 0.00 H+0 HETATM 94 H UNK 0 3.294 -2.798 -2.998 0.00 0.00 H+0 HETATM 95 H UNK 0 1.396 -0.416 -4.705 0.00 0.00 H+0 HETATM 96 H UNK 0 3.002 -1.300 -4.535 0.00 0.00 H+0 HETATM 97 H UNK 0 1.505 -2.043 -3.951 0.00 0.00 H+0 HETATM 98 H UNK 0 1.261 1.348 -3.188 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 CONECT 3 2 4 48 CONECT 4 3 5 50 CONECT 5 4 6 55 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 56 CONECT 9 8 10 57 CONECT 10 9 11 58 CONECT 11 10 12 59 CONECT 12 11 13 60 CONECT 13 12 14 61 CONECT 14 13 15 16 62 CONECT 15 14 63 64 65 CONECT 16 14 17 18 66 CONECT 17 16 67 CONECT 18 16 19 68 69 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 70 71 72 CONECT 23 21 24 73 CONECT 24 23 25 74 75 CONECT 25 24 26 27 76 CONECT 26 25 77 CONECT 27 25 28 78 CONECT 28 27 29 79 CONECT 29 28 30 31 80 CONECT 30 29 81 82 83 CONECT 31 29 32 33 84 CONECT 32 31 85 CONECT 33 31 34 35 86 CONECT 34 33 87 88 89 CONECT 35 33 36 90 CONECT 36 35 37 38 CONECT 37 36 91 92 93 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 47 CONECT 41 40 42 43 CONECT 42 41 94 CONECT 43 41 44 45 CONECT 44 43 95 96 97 CONECT 45 43 46 98 CONECT 46 45 47 50 CONECT 47 46 48 40 CONECT 48 47 49 3 CONECT 49 48 CONECT 50 46 51 4 CONECT 51 50 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 5 CONECT 56 8 CONECT 57 9 CONECT 58 10 CONECT 59 11 CONECT 60 12 CONECT 61 13 CONECT 62 14 CONECT 63 15 CONECT 64 15 CONECT 65 15 CONECT 66 16 CONECT 67 17 CONECT 68 18 CONECT 69 18 CONECT 70 22 CONECT 71 22 CONECT 72 22 CONECT 73 23 CONECT 74 24 CONECT 75 24 CONECT 76 25 CONECT 77 26 CONECT 78 27 CONECT 79 28 CONECT 80 29 CONECT 81 30 CONECT 82 30 CONECT 83 30 CONECT 84 31 CONECT 85 32 CONECT 86 33 CONECT 87 34 CONECT 88 34 CONECT 89 34 CONECT 90 35 CONECT 91 37 CONECT 92 37 CONECT 93 37 CONECT 94 42 CONECT 95 44 CONECT 96 44 CONECT 97 44 CONECT 98 45 MASTER 0 0 0 0 0 0 0 0 98 0 200 0 END 3D PDB for NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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 NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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([H])=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(SC([H])([H])[H])C3=O INCHI for NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18-/t21-,23+,24+,27-,29+,35+/m1/s1 Structure for NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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 NP0196085 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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 |
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Chemical Formula | C40H47NO9S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 717.8700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 717.29715 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (7Z,9S,10S,11S,12Z,14R,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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,14R,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-31-(methylsulfanyl)-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([H])=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(SC([H])([H])[H])C3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18-/t21-,23+,24+,27-,29+,35+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | POAHCCMNKFMDNG-VJGZXBOKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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