Showing NP-Card for (1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate (NP0245164)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-07 06:08:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-07 06:08:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0245164 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate is found in Tripterygium wilfordii. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)Mrv1652309072208082D 60 65 0 0 1 0 999 V2000 4.6980 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -1.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0482 0.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0068 -0.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -1.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -2.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.1520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4432 1.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 3.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 1.9682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7220 1.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4263 1.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 -0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2230 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 2.7399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7343 3.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 3.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -0.4172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3461 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -0.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 0.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 1.1906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2604 0.3852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1594 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 1.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 0.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1360 -0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 1.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6654 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 2.6793 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 18 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 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 2 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 31 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 1 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 44 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 46 56 1 0 0 0 0 6 56 1 0 0 0 0 56 57 1 1 0 0 0 45 58 1 0 0 0 0 23 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 6 0 0 0 M END 3D MOL for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)RDKit 3D 107112 0 0 0 0 0 0 0 0999 V2000 -6.6353 -0.4171 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 -0.7606 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -1.3708 2.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 -0.4127 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 -0.8140 1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -0.3516 0.5009 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2290 -1.1052 -0.7525 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6346 -1.2037 -0.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -0.6138 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8076 -0.7673 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 0.0347 -2.7912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 -2.5051 -0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7157 -3.4073 -0.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -4.3358 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 -5.3141 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -4.3839 -2.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -2.8040 -0.0496 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4216 -2.1418 1.3389 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8045 -2.4874 1.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -3.1160 3.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -3.4984 3.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 -3.3812 3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -0.7307 0.8673 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4073 -0.7579 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -2.0054 -0.6858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5912 -2.0890 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -2.6204 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -2.8877 -1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -3.0974 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 -4.1850 -2.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -2.2420 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 -2.8499 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3440 -2.1451 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -0.7767 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -0.2009 -0.5042 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -0.8765 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -0.0454 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 1.4068 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 2.2498 -1.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8846 3.6083 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 2.3517 -2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 1.5386 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 1.3140 0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 1.2805 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 1.5093 0.9735 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 1.8341 0.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8894 3.2245 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 3.9605 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 3.2949 -2.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 5.3700 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 6.1075 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 7.4820 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 8.1033 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 7.3844 -2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 6.0089 -2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 1.1497 0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7972 1.7803 1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 0.2362 1.7913 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3361 0.4620 3.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -0.3359 2.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6750 0.5375 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0068 -1.2403 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2388 -0.3123 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 -0.5008 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 -1.9313 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -0.4756 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3488 0.0324 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0996 -0.7502 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0650 -1.7880 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -2.7348 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 -6.2376 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 -5.6060 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2986 -4.8507 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -3.8671 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -2.4618 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -3.0768 3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -4.6098 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -3.1490 4.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -1.3076 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -3.1267 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -1.9210 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -3.6063 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 -2.0766 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -3.9532 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1651 -2.6573 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -0.1386 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -0.3822 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -0.1315 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 1.7325 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 1.6300 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 4.0788 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 4.2690 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 3.6525 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.2091 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 2.3144 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 1.5342 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 5.6726 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 8.0788 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 9.1744 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 7.9062 -3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 5.5014 -3.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 1.2719 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 1.8944 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -0.5304 3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 1.1873 3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 0.8671 3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 0.2244 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 1 6 56 1 0 56 57 1 0 56 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 2 0 51 52 1 0 52 53 2 0 53 54 1 0 54 55 2 0 46 45 1 0 45 44 1 0 44 42 1 0 42 43 2 0 42 39 1 0 39 40 1 0 39 41 1 6 39 38 1 0 38 37 1 0 37 36 1 0 36 35 2 0 35 34 1 0 34 33 2 0 33 32 1 0 32 31 2 0 31 29 1 0 29 30 2 0 29 28 1 0 28 27 1 0 27 25 1 0 25 26 1 6 25 24 1 0 23 24 1 6 23 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 18 17 1 0 17 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 12 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 23 58 1 0 58 59 1 0 58 60 1 1 23 6 1 0 7 6 1 0 55 50 1 0 58 45 1 0 31 36 1 0 17 25 1 0 1 61 1 0 1 62 1 0 1 63 1 0 5 64 1 0 5 65 1 0 56102 1 6 57103 1 0 46 96 1 6 51 97 1 0 52 98 1 0 53 99 1 0 54100 1 0 55101 1 0 45 95 1 1 40 91 1 0 40 92 1 0 40 93 1 0 41 94 1 0 38 89 1 0 38 90 1 0 37 87 1 0 37 88 1 0 34 86 1 0 33 85 1 0 32 84 1 0 27 82 1 0 27 83 1 0 26 79 1 0 26 80 1 0 26 81 1 0 18 75 1 1 21 76 1 0 21 77 1 0 21 78 1 0 17 74 1 1 12 70 1 6 15 71 1 0 15 72 1 0 15 73 1 0 7 66 1 6 10 67 1 0 10 68 1 0 10 69 1 0 59104 1 0 59105 1 0 59106 1 0 60107 1 0 M END 3D SDF for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)Mrv1652309072208082D 60 65 0 0 1 0 999 V2000 4.6980 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -1.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0482 0.5696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0068 -0.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -1.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -2.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.1520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4432 1.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 3.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 1.9682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7220 1.7926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4263 1.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 -0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2230 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 2.7399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7343 3.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 2.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 3.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -0.4172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3461 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -1.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -0.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 0.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 1.1906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2604 0.3852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1594 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 1.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 0.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1360 -0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 1.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6654 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 2.6793 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 18 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 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 2 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 31 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 1 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 44 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 46 56 1 0 0 0 0 6 56 1 0 0 0 0 56 57 1 1 0 0 0 45 58 1 0 0 0 0 23 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 6 0 0 0 M END > <DATABASE_ID> NP0245164 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)OC[C@@]12[C@@H](O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3OC(=O)[C@](C)(O)CCC4=NC=CC=C4C(=O)OC[C@]4(C)O[C@@]1([C@H](OC(C)=O)[C@H]4[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]3(C)O > <INCHI_IDENTIFIER> InChI=1S/C41H47NO18/c1-20(43)53-19-40-30(47)29(58-34(48)24-12-9-8-10-13-24)32-39(7,52)41(40)31(56-22(3)45)27(28(55-21(2)44)33(40)57-23(4)46)38(6,60-41)18-54-35(49)25-14-11-17-42-26(25)15-16-37(5,51)36(50)59-32/h8-14,17,27-33,47,51-52H,15-16,18-19H2,1-7H3/t27?,28-,29-,30+,31?,32+,33-,37-,38+,39+,40+,41+/m1/s1 > <INCHI_KEY> MQSRTNMHRIGGDK-OHEJWYBVSA-N > <FORMULA> C41H47NO18 > <MOLECULAR_WEIGHT> 841.816 > <EXACT_MASS> 841.279313677 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 82.95982998797717 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,15R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl benzoate > <JCHEM_LOGP> 0.2903661966666635 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.862652215301182 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.307096785949508 > <JCHEM_PKA_STRONGEST_BASIC> 2.714867408626259 > <JCHEM_POLAR_SURFACE_AREA> 266.90999999999997 > <JCHEM_REFRACTIVITY> 195.97309999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,15R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)PDB for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 8.770 -0.857 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.904 -0.991 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 7.693 -2.644 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 5.315 0.444 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 3.451 0.267 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.253 1.510 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.823 1.063 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 3.746 -1.569 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 2.900 -3.494 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.003 -5.233 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 1.519 -4.519 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.189 2.150 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 6.427 3.339 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 7.024 4.962 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.540 6.797 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 8.922 4.670 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 4.586 3.674 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.214 3.346 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 4.529 2.692 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 5.789 1.361 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.066 -0.266 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 7.310 2.444 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 1.915 3.142 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 2.283 4.802 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 3.922 5.114 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.237 6.619 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.344 5.903 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 6.934 5.852 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 7.802 4.512 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 8.785 5.990 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.189 2.954 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.669 3.380 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.778 2.312 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.408 0.817 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 8.928 0.391 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 7.819 1.459 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.802 0.118 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.370 -0.654 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 3.724 -0.779 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.513 -2.074 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 3.862 -2.653 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 2.239 0.065 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 0.651 -0.632 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 0.906 1.393 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -0.604 2.222 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.486 0.719 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.164 0.766 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.795 0.807 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.444 2.266 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.633 -0.609 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.249 -2.100 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.349 -3.178 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.832 -2.765 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.216 -1.274 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.117 -0.196 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 1.005 0.299 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 0.254 -1.465 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 0.366 3.421 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.242 3.868 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.146 5.001 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 CONECT 6 5 7 23 56 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 7 13 17 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 12 18 25 CONECT 18 17 19 23 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 18 6 24 58 CONECT 24 23 25 CONECT 25 24 17 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 31 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 58 CONECT 46 45 47 56 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 55 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 50 CONECT 56 46 6 57 CONECT 57 56 CONECT 58 45 23 59 60 CONECT 59 58 CONECT 60 58 MASTER 0 0 0 0 0 0 0 0 60 0 130 0 END 3D PDB for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)SMILES for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)CC(=O)OC[C@@]12[C@@H](O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3OC(=O)[C@](C)(O)CCC4=NC=CC=C4C(=O)OC[C@]4(C)O[C@@]1([C@H](OC(C)=O)[C@H]4[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]3(C)O INCHI for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)InChI=1S/C41H47NO18/c1-20(43)53-19-40-30(47)29(58-34(48)24-12-9-8-10-13-24)32-39(7,52)41(40)31(56-22(3)45)27(28(55-21(2)44)33(40)57-23(4)46)38(6,60-41)18-54-35(49)25-14-11-17-42-26(25)15-16-37(5,51)36(50)59-32/h8-14,17,27-33,47,51-52H,15-16,18-19H2,1-7H3/t27?,28-,29-,30+,31?,32+,33-,37-,38+,39+,40+,41+/m1/s1 Structure for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate)3D Structure for NP0245164 ((1s,3r,15r,18s,19r,20r,21s,22s,23r,24r,25r,26s)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-19-yl benzoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H47NO18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 841.8160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 841.27931 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,15R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,15R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-15,20,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-19-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)OC[C@@]12[C@@H](O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3OC(=O)[C@](C)(O)CCC4=NC=CC=C4C(=O)OC[C@]4(C)O[C@@]1([C@H](OC(C)=O)[C@H]4[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]3(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H47NO18/c1-20(43)53-19-40-30(47)29(58-34(48)24-12-9-8-10-13-24)32-39(7,52)41(40)31(56-22(3)45)27(28(55-21(2)44)33(40)57-23(4)46)38(6,60-41)18-54-35(49)25-14-11-17-42-26(25)15-16-37(5,51)36(50)59-32/h8-14,17,27-33,47,51-52H,15-16,18-19H2,1-7H3/t27?,28-,29-,30+,31?,32+,33-,37-,38+,39+,40+,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MQSRTNMHRIGGDK-OHEJWYBVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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