Showing NP-Card for (2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione (NP0184960)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-04 00:13:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-04 00:13:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0184960 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione is found in Sorangium cellulosum. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)Mrv1652309042202132D 56 60 0 0 1 0 999 V2000 14.5585 4.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8941 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4092 3.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7447 2.4931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5652 2.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2598 1.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5924 2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9272 1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7749 1.1583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3880 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8729 -0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2085 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3800 -1.6219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0945 -2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3800 -2.4469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2085 -3.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8729 -4.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3880 -4.6749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0011 -5.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8295 -6.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7749 -5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0604 -5.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3067 -5.3039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7547 -5.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1672 -6.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9742 -6.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6348 -5.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4976 -6.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 -5.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1357 -5.2270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6508 -5.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 -5.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -6.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1659 -6.5618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3454 -6.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5014 -7.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 -7.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 -8.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 -4.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0377 -4.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7022 -3.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 -2.4469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8162 -2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 -1.6219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7022 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0377 -0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1357 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6039 1.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1559 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7434 2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9364 2.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2758 1.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 2.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0604 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 6 1 6 0 0 0 9 10 1 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 1 6 0 0 0 15 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 44 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 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 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 49 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 9 56 1 0 0 0 0 M END 3D MOL for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)RDKit 3D 110114 0 0 0 0 0 0 0 0999 V2000 -8.6658 -3.4640 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1174 -2.5087 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4317 -1.4470 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 -0.4663 0.6267 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8407 0.7773 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 -0.9557 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 -2.3224 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9776 -0.0040 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5633 -1.0464 -0.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3171 0.3220 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 0.4403 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 1.5749 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 2.6745 -0.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7640 3.5546 -0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 3.9914 -0.7285 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6880 4.1514 -2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5713 4.8515 -2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 4.9153 -0.8780 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5492 6.2239 -0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 6.4375 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 4.2427 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 4.2079 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 3.1006 0.5386 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 3.3815 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 4.7124 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 5.1627 0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 2.3826 2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 2.8339 3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 1.0209 2.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 0.4888 0.8515 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7824 -0.0609 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 1.0993 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 -1.0996 1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 -0.6059 -0.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0244 0.4542 -1.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -1.0051 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3129 -1.0811 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7623 -1.4834 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -0.6168 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 -0.3028 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -1.2596 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -2.6894 -0.7897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9838 -3.5276 -1.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 -3.3654 -0.0203 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0551 -2.2989 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -2.4591 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -3.7846 2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -4.7777 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -4.5620 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -3.6809 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -3.7072 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 -4.6495 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 -5.1454 -1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -2.8412 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6707 -2.9460 -3.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 -1.9698 -1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1293 -3.3786 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7227 -3.2146 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -4.5125 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2577 -2.6471 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2570 -1.2526 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5430 -0.4003 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3642 0.8262 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2964 -2.2479 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 -3.0949 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 -2.6027 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 0.9878 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 0.0598 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3321 -0.3674 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 -1.4354 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 1.0566 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 0.5394 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -0.3679 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 1.7326 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 2.4303 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 4.8110 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 3.7215 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 5.3973 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 4.3508 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 7.5141 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 5.8119 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 6.1751 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 4.8664 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 3.2294 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 5.3071 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 1.2698 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 2.0038 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7094 0.8974 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 1.2727 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -0.7495 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 -2.1018 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 -1.2220 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -1.4292 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 0.2001 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -1.2487 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 -0.8459 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0728 -2.0002 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9485 -2.1902 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3585 -0.5547 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -1.6168 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -0.6936 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 0.7141 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.8931 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -3.1106 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 -4.2294 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -1.3820 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -1.5854 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -3.9898 3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 -5.7833 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -4.8951 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 20 19 1 0 19 18 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 51 54 1 0 54 55 2 0 54 56 1 0 56 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 9 6 1 0 6 7 1 0 6 8 1 0 6 4 1 0 4 5 1 0 4 3 1 0 3 2 2 0 2 1 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 37 38 1 0 17 18 1 0 26 22 1 0 44 42 1 0 53 49 1 0 15 13 1 0 20 80 1 0 20 81 1 0 20 82 1 0 18 79 1 1 21 83 1 0 21 84 1 0 25 85 1 0 30 86 1 6 39100 1 0 39101 1 0 40102 1 0 41103 1 0 42104 1 1 44105 1 1 45106 1 0 46107 1 0 47108 1 0 48109 1 0 52110 1 0 9 70 1 1 10 71 1 0 10 72 1 0 11 73 1 0 12 74 1 0 13 75 1 1 15 76 1 1 16 77 1 0 17 78 1 0 7 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 8 69 1 0 4 62 1 1 5 63 1 0 3 61 1 0 2 60 1 0 1 57 1 0 1 58 1 0 1 59 1 0 32 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 33 92 1 0 34 93 1 6 35 94 1 0 36 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 38 99 1 0 M END 3D SDF for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)Mrv1652309042202132D 56 60 0 0 1 0 999 V2000 14.5585 4.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8941 3.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4092 3.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7447 2.4931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5652 2.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2598 1.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5924 2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9272 1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7749 1.1583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3880 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8729 -0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2085 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3800 -1.6219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0945 -2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3800 -2.4469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2085 -3.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8729 -4.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3880 -4.6749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0011 -5.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8295 -6.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7749 -5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0604 -5.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3067 -5.3039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7547 -5.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1672 -6.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9742 -6.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6348 -5.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4976 -6.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 -5.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1357 -5.2270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6508 -5.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 -5.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -6.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1659 -6.5618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3454 -6.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5014 -7.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 -7.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 -8.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 -4.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0377 -4.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7022 -3.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 -2.4469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8162 -2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 -1.6219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7022 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0377 -0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1357 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6039 1.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1559 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7434 2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9364 2.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2758 1.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 2.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0604 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 9 6 1 6 0 0 0 9 10 1 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 1 6 0 0 0 15 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 44 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 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 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 49 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 9 56 1 0 0 0 0 M END > <DATABASE_ID> NP0184960 > <DATABASE_NAME> NP-MRD > <SMILES> CO[C@@H]1CC2=NC(=CO2)C(=O)O[C@H](C\C=C/[C@@H]2O[C@@H]2\C=C/C=C\C2=NC(=CO2)C(=O)O[C@@H](C\C=C/[C@@H]2O[C@@H]2\C=C/1)C(C)(C)[C@@H](O)\C=C\C)C(C)(C)[C@@H](O)\C=C\C > <INCHI_IDENTIFIER> InChI=1S/C43H54N2O11/c1-8-14-34(46)42(3,4)36-20-13-18-32-33(54-32)23-22-27(50-7)24-39-45-29(26-52-39)41(49)56-37(43(5,6)35(47)15-9-2)19-12-17-31-30(53-31)16-10-11-21-38-44-28(25-51-38)40(48)55-36/h8-18,21-23,25-27,30-37,46-47H,19-20,24H2,1-7H3/b14-8+,15-9+,16-10-,17-12-,18-13-,21-11-,23-22-/t27-,30+,31-,32-,33+,34-,35-,36-,37+/m0/s1 > <INCHI_KEY> DUKYFBNEOVBQQG-BMBZYDJHSA-N > <FORMULA> C43H54N2O11 > <MOLECULAR_WEIGHT> 774.908 > <EXACT_MASS> 774.372760567 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 83.45974993718427 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2Z,4E,6R,8S,9Z,12R,20R,21E,23R,25S,26Z,29S)-12,29-bis[(3S,4E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1^{15,18}.0^{6,8}.0^{23,25}]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione > <JCHEM_LOGP> 6.515781811000001 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.573316662266599 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.97125667093864 > <JCHEM_PKA_STRONGEST_BASIC> -1.587420135460044 > <JCHEM_POLAR_SURFACE_AREA> 179.41 > <JCHEM_REFRACTIVITY> 214.21280000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2Z,4E,6R,8S,9Z,12R,20R,21E,23R,25S,26Z,29S)-12,29-bis[(3S,4E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1^{15,18}.0^{6,8}.0^{23,25}]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)PDB for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)HEADER PROTEIN 04-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-SEP-22 0 HETATM 1 C UNK 0 27.176 8.713 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 27.802 7.307 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 26.897 6.061 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 27.523 4.654 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 29.055 4.493 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 26.618 3.408 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 25.372 4.313 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 27.864 2.503 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 25.713 2.162 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 26.858 1.132 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 27.763 -0.114 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 28.389 -1.521 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 28.709 -3.027 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 30.043 -3.797 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 28.709 -4.567 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 28.389 -6.074 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 27.763 -7.481 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 26.858 -8.727 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 28.002 -9.757 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 27.682 -11.263 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 25.713 -9.757 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 24.379 -10.527 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 22.973 -9.901 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 21.942 -11.045 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 22.712 -12.379 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 24.218 -12.059 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 19.852 -11.003 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 19.595 -12.521 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 18.387 -10.527 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 17.053 -9.757 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 16.148 -11.003 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.902 -10.098 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.394 -11.908 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.243 -12.249 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 13.711 -12.088 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 15.869 -13.656 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.964 -14.902 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.591 -16.308 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 15.909 -8.727 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 15.004 -7.481 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 14.377 -6.074 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 14.057 -4.567 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 12.724 -3.797 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 14.057 -3.027 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 14.377 -1.521 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 15.004 -0.114 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 15.909 1.132 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.053 2.162 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 18.387 2.932 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 19.794 2.306 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 20.824 3.450 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 20.054 4.784 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 18.548 4.464 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 22.915 3.408 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 23.171 4.927 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 24.379 2.932 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 9 CONECT 7 6 CONECT 8 6 CONECT 9 6 10 56 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 15 CONECT 15 14 13 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 21 CONECT 19 18 20 CONECT 20 19 CONECT 21 18 22 CONECT 22 21 23 26 CONECT 23 22 24 CONECT 24 23 25 27 CONECT 25 24 26 CONECT 26 25 22 CONECT 27 24 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 39 CONECT 31 30 32 33 34 CONECT 32 31 CONECT 33 31 CONECT 34 31 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 CONECT 39 30 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 44 CONECT 44 43 42 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 53 CONECT 50 49 51 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 49 CONECT 54 51 55 56 CONECT 55 54 CONECT 56 54 9 MASTER 0 0 0 0 0 0 0 0 56 0 120 0 END 3D PDB for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)SMILES for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)CO[C@@H]1CC2=NC(=CO2)C(=O)O[C@H](C\C=C/[C@@H]2O[C@@H]2\C=C/C=C\C2=NC(=CO2)C(=O)O[C@@H](C\C=C/[C@@H]2O[C@@H]2\C=C/1)C(C)(C)[C@@H](O)\C=C\C)C(C)(C)[C@@H](O)\C=C\C INCHI for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)InChI=1S/C43H54N2O11/c1-8-14-34(46)42(3,4)36-20-13-18-32-33(54-32)23-22-27(50-7)24-39-45-29(26-52-39)41(49)56-37(43(5,6)35(47)15-9-2)19-12-17-31-30(53-31)16-10-11-21-38-44-28(25-51-38)40(48)55-36/h8-18,21-23,25-27,30-37,46-47H,19-20,24H2,1-7H3/b14-8+,15-9+,16-10-,17-12-,18-13-,21-11-,23-22-/t27-,30+,31-,32-,33+,34-,35-,36-,37+/m0/s1 Structure for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)3D Structure for NP0184960 ((2z,4e,6r,8s,9z,12r,20r,21e,23r,25s,26z,29s)-12,29-bis[(3s,4e)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H54N2O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 774.9080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 774.37276 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2Z,4E,6R,8S,9Z,12R,20R,21E,23R,25S,26Z,29S)-12,29-bis[(3S,4E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1^{15,18}.0^{6,8}.0^{23,25}]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2Z,4E,6R,8S,9Z,12R,20R,21E,23R,25S,26Z,29S)-12,29-bis[(3S,4E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1^{15,18}.0^{6,8}.0^{23,25}]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H]1CC2=NC(=CO2)C(=O)O[C@H](C\C=C/[C@@H]2O[C@@H]2\C=C/C=C\C2=NC(=CO2)C(=O)O[C@@H](C\C=C/[C@@H]2O[C@@H]2\C=C/1)C(C)(C)[C@@H](O)\C=C\C)C(C)(C)[C@@H](O)\C=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H54N2O11/c1-8-14-34(46)42(3,4)36-20-13-18-32-33(54-32)23-22-27(50-7)24-39-45-29(26-52-39)41(49)56-37(43(5,6)35(47)15-9-2)19-12-17-31-30(53-31)16-10-11-21-38-44-28(25-51-38)40(48)55-36/h8-18,21-23,25-27,30-37,46-47H,19-20,24H2,1-7H3/b14-8+,15-9+,16-10-,17-12-,18-13-,21-11-,23-22-/t27-,30+,31-,32-,33+,34-,35-,36-,37+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DUKYFBNEOVBQQG-BMBZYDJHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|