Showing NP-Card for 12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione (NP0171510)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-03 08:03:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-03 08:03:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0171510 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)Mrv1652309032210032D 52 56 0 0 0 0 999 V2000 7.7907 -5.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4869 -4.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2184 -5.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 -3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7200 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6847 -2.7711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3808 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1123 -2.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3455 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9343 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5668 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6140 -1.1226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5786 -0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4726 2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2394 0.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 0.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 -1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -1.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 -2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 -3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -2.8936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 -4.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -4.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 -4.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -5.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -6.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -6.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -5.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -4.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2924 -3.6566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0593 -4.8623 0.0000 O 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 39 31 1 4 0 0 0 39 40 2 0 0 0 0 40 41 1 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 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 50 42 1 4 0 0 0 50 51 2 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 M END 3D MOL for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)RDKit 3D 105109 0 0 0 0 0 0 0 0999 V2000 0.4714 5.9243 -2.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 4.8933 -1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 4.7737 -2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 3.6005 -2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 2.5876 -1.1214 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0623 2.3666 -1.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 1.8361 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 1.6935 -0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 1.3698 0.8097 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5554 2.5974 1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 2.2063 2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 0.7001 2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 0.3586 1.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -0.6892 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.7934 0.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -1.7102 -0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1665 -2.9849 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 -3.9846 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -3.4532 -2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -5.1522 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 -1.8259 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -2.5069 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -3.6015 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -1.9817 1.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1657 -2.2887 2.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -3.7776 2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -3.8679 2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -2.6953 1.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 -2.2908 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1604 -2.3182 2.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -1.8158 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5330 -2.9393 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -2.6955 -1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -3.1284 -2.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -2.8817 -4.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -2.2101 -4.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 -1.7781 -3.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -2.0160 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -0.5538 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 0.5991 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 1.1638 -0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 1.6553 -0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9386 1.9738 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 2.4904 2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 3.8280 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 4.2884 2.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4908 3.4144 3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1905 2.0728 3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 1.6266 2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 1.1035 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 1.2974 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 0.3239 -1.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 5.6624 -3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 6.8875 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 5.8900 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 5.3019 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 5.7723 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 4.6516 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 4.0611 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 3.2422 -3.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 3.8206 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 3.0808 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.9340 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 1.0660 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 2.7670 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 3.4882 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 2.6364 3.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.4255 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 0.2703 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 0.5271 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -1.3678 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 -3.4561 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -2.7679 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -4.3493 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -2.9481 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 -2.8740 -2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -4.3718 -3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 -5.5730 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9463 -4.7524 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -5.9239 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -0.8916 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -1.8181 3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 -2.0459 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -4.1704 3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -4.3612 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 -3.8676 3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -4.8287 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -1.9577 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -3.9179 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 -3.0195 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -3.6618 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 -3.2261 -5.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5341 -2.0522 -5.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7477 -1.2457 -3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7951 -1.6658 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 0.9238 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 2.6449 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 2.8561 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 1.1871 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 4.5387 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8356 5.3558 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 3.8038 3.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8576 1.4032 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7768 0.5774 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 0.5346 -2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 19 18 1 0 18 20 1 0 18 17 1 0 17 16 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 31 39 1 0 39 40 2 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 42 50 1 0 50 51 2 0 51 52 1 0 51 5 1 0 5 4 1 0 4 2 1 0 2 1 1 0 2 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 28 24 1 0 38 33 1 0 49 44 1 0 13 9 1 0 19 75 1 0 19 76 1 0 19 77 1 0 18 74 1 0 20 78 1 0 20 79 1 0 20 80 1 0 17 72 1 0 17 73 1 0 16 71 1 6 24 81 1 6 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 31 88 1 6 32 89 1 0 32 90 1 0 34 91 1 0 35 92 1 0 36 93 1 0 37 94 1 0 38 95 1 0 41 96 1 0 42 97 1 6 43 98 1 0 43 99 1 0 45100 1 0 46101 1 0 47102 1 0 48103 1 0 49104 1 0 52105 1 0 5 62 1 1 4 60 1 0 4 61 1 0 2 56 1 0 1 53 1 0 1 54 1 0 1 55 1 0 3 57 1 0 3 58 1 0 3 59 1 0 8 63 1 0 9 64 1 6 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 M END 3D SDF for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)Mrv1652309032210032D 52 56 0 0 0 0 999 V2000 7.7907 -5.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4869 -4.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2184 -5.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 -3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7200 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6847 -2.7711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3808 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1123 -2.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3455 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9343 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5668 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6140 -1.1226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5786 -0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4726 2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2394 0.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 0.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 -1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -1.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 -2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 -3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -2.8936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 -4.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -4.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 -4.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -5.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -6.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -6.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -5.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -4.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2924 -3.6566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0239 -4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0593 -4.8623 0.0000 O 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 39 31 1 4 0 0 0 39 40 2 0 0 0 0 40 41 1 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 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 50 42 1 4 0 0 0 50 51 2 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 M END > <DATABASE_ID> NP0171510 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)CC1OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CC(C)C)N=C(O)C2CCCN2C1=O > <INCHI_IDENTIFIER> InChI=1S/C40H53N5O7/c1-25(2)21-29-35(46)41-30(23-27-13-7-5-8-14-27)36(47)43-31(24-28-15-9-6-10-16-28)38(49)45-20-12-18-33(45)40(51)52-34(22-26(3)4)39(50)44-19-11-17-32(44)37(48)42-29/h5-10,13-16,25-26,29-34H,11-12,17-24H2,1-4H3,(H,41,46)(H,42,48)(H,43,47) > <INCHI_KEY> UKNLOTSPGMNMKR-UHFFFAOYSA-N > <FORMULA> C40H53N5O7 > <MOLECULAR_WEIGHT> 715.892 > <EXACT_MASS> 715.394499067 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 105 > <JCHEM_AVERAGE_POLARIZABILITY> 76.96930300973472 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosa-13,16,19-triene-2,5,11-trione > <ALOGPS_LOGP> 3.46 > <JCHEM_LOGP> 4.86569896942257 > <ALOGPS_LOGS> -4.86 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.8665616327689705 > <JCHEM_PKA_STRONGEST_ACIDIC> -0.4897314364174772 > <JCHEM_PKA_STRONGEST_BASIC> 5.225586869149086 > <JCHEM_POLAR_SURFACE_AREA> 164.69000000000003 > <JCHEM_REFRACTIVITY> 195.36309999999992 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.96e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosa-13,16,19-triene-2,5,11-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)PDB for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)HEADER PROTEIN 03-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-SEP-22 0 HETATM 1 C UNK 0 14.543 -9.788 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 15.842 -8.962 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.208 -9.674 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 15.776 -7.423 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.411 -6.711 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 14.345 -5.173 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 15.644 -4.346 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 17.010 -5.058 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 15.578 -2.808 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 16.677 -1.729 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.991 -0.350 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 14.789 -0.871 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 14.213 -2.096 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 14.147 -0.557 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 15.446 0.270 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 12.781 0.155 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.715 1.694 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.015 2.520 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.949 4.059 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.380 1.808 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 11.482 -0.671 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 10.116 0.041 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 10.050 1.579 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 8.817 -0.786 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.333 -0.373 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.482 -1.656 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.280 -2.715 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 8.883 -2.324 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 7.583 -3.151 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 6.218 -2.438 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 7.649 -4.689 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.350 -5.516 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.985 -4.803 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.685 -5.630 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.320 -4.918 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.254 -3.379 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.553 -2.553 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.919 -3.265 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 9.015 -5.401 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 9.081 -6.940 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 7.781 -7.766 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 10.446 -7.652 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.512 -9.191 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.213 -10.017 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.279 -11.556 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 7.979 -12.382 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.614 -11.670 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.548 -10.131 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 7.847 -9.305 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 11.746 -6.826 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 13.111 -7.538 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 13.177 -9.076 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 51 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 9 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 16 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 28 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 24 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 39 CONECT 32 31 33 CONECT 33 32 34 38 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 33 CONECT 39 31 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 50 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 44 CONECT 50 42 51 CONECT 51 50 5 52 CONECT 52 51 MASTER 0 0 0 0 0 0 0 0 52 0 112 0 END 3D PDB for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)SMILES for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)CC(C)CC1OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CC(C)C)N=C(O)C2CCCN2C1=O INCHI for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)InChI=1S/C40H53N5O7/c1-25(2)21-29-35(46)41-30(23-27-13-7-5-8-14-27)36(47)43-31(24-28-15-9-6-10-16-28)38(49)45-20-12-18-33(45)40(51)52-34(22-26(3)4)39(50)44-19-11-17-32(44)37(48)42-29/h5-10,13-16,25-26,29-34H,11-12,17-24H2,1-4H3,(H,41,46)(H,42,48)(H,43,47) Structure for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)3D Structure for NP0171510 (12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H53N5O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 715.8920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 715.39450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosa-13,16,19-triene-2,5,11-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosa-13,16,19-triene-2,5,11-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC1OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CC(C)C)N=C(O)C2CCCN2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H53N5O7/c1-25(2)21-29-35(46)41-30(23-27-13-7-5-8-14-27)36(47)43-31(24-28-15-9-6-10-16-28)38(49)45-20-12-18-33(45)40(51)52-34(22-26(3)4)39(50)44-19-11-17-32(44)37(48)42-29/h5-10,13-16,25-26,29-34H,11-12,17-24H2,1-4H3,(H,41,46)(H,42,48)(H,43,47) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UKNLOTSPGMNMKR-UHFFFAOYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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