Showing NP-Card for (+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+ (NP0029844)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 21:21:56 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:57:28 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0029844 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+ is found in Pachysandra procumbens. It was first documented in 2000 (Chang, L. C., et al.). Based on a literature review very few articles have been published on (20S)-3alpha-(Methylbenzoylamino)-11-methylene-20-(dimethylamino)-5alpha-pregnane. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+)Mrv1652306192123213D 83 87 0 0 0 0 999 V2000 -0.5867 1.0539 2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 0.2333 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -0.1287 1.8722 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6445 -1.6515 2.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8565 -2.1545 3.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -2.2672 0.6889 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6168 -3.7174 0.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9550 -3.6450 1.5165 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1115 -2.1847 2.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9343 -2.1322 3.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0898 -0.7071 3.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 -2.8329 3.1790 N 0 0 2 0 0 0 0 0 0 0 0 0 5.7914 -3.3086 4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 -2.0815 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -1.9803 0.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6892 -2.6671 -0.9610 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0837 -2.3134 -1.4496 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2539 -0.7950 -1.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5989 -0.4617 -2.2185 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8751 1.0440 -2.3729 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3414 1.5800 -3.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 2.1248 -3.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 1.4693 -4.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 1.7580 -5.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4046 0.9773 -4.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4478 1.8252 -4.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7613 1.3583 -4.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0264 0.0586 -4.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 -0.7753 -5.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -0.3144 -5.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 1.8472 -1.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1732 1.4469 -0.4591 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0313 -0.0761 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0957 -0.5330 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -0.4224 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0605 1.4459 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 1.3761 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 0.2452 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 0.3888 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -1.9696 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -1.6472 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -3.2293 3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.8133 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -4.3331 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -4.1673 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -3.8985 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -4.3766 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -1.6222 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -2.7036 4.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 -0.0094 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -0.6638 4.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.3401 4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -3.9416 4.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -3.9340 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 -2.4911 5.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 -1.7623 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 -2.7172 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 -1.1975 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -2.4184 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -2.3901 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -3.7561 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -2.7530 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 -2.7728 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -0.4468 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -0.9068 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -0.9532 -3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 1.1368 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 2.9734 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 1.3498 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 2.4865 -4.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 2.8405 -4.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5795 2.0082 -4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0520 -0.3015 -5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.7798 -5.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -0.9517 -5.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 2.9214 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 1.7131 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 1.7752 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 2.0329 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 0.0480 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -0.4250 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -1.5818 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -0.0444 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9 4 1 0 0 0 0 8 7 1 0 0 0 0 16 15 1 0 0 0 0 35 15 1 0 0 0 0 20 19 1 0 0 0 0 9 10 1 0 0 0 0 19 18 1 0 0 0 0 10 11 1 0 0 0 0 33 32 1 0 0 0 0 4 5 1 1 0 0 0 35 2 1 0 0 0 0 2 1 2 3 0 0 0 15 6 1 0 0 0 0 10 12 1 0 0 0 0 4 3 1 0 0 0 0 12 13 1 0 0 0 0 3 2 1 0 0 0 0 12 14 1 0 0 0 0 33 35 1 0 0 0 0 20 21 1 0 0 0 0 33 18 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 31 20 1 0 0 0 0 23 25 1 0 0 0 0 33 34 1 1 0 0 0 23 24 2 0 0 0 0 4 6 1 0 0 0 0 25 26 2 0 0 0 0 31 32 1 0 0 0 0 26 27 1 0 0 0 0 18 17 1 0 0 0 0 27 28 2 0 0 0 0 17 16 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 8 9 1 0 0 0 0 18 64 1 6 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 20 67 1 6 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 15 59 1 1 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 35 83 1 6 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 6 43 1 6 0 0 0 9 48 1 6 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 10 49 1 1 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 M END 3D MOL for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 -0.5867 1.0539 2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 0.2333 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -0.1287 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -1.6515 2.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8565 -2.1545 3.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -2.2672 0.6889 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6168 -3.7174 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -3.6450 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -2.1847 2.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9343 -2.1322 3.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0898 -0.7071 3.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 -2.8329 3.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -3.3086 4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 -2.0815 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -1.9803 0.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6892 -2.6671 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -2.3134 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.7950 -1.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5989 -0.4617 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 1.0440 -2.3729 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3414 1.5800 -3.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 2.1248 -3.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 1.4693 -4.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 1.7580 -5.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4046 0.9773 -4.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4478 1.8252 -4.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7613 1.3583 -4.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0264 0.0586 -4.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 -0.7753 -5.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -0.3144 -5.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 1.8472 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 1.4469 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 -0.0761 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0957 -0.5330 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -0.4224 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0605 1.4459 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 1.3761 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 0.2452 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 0.3888 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -1.9696 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -1.6472 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -3.2293 3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.8133 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -4.3331 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -4.1673 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -3.8985 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -4.3766 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -1.6222 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -2.7036 4.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 -0.0094 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -0.6638 4.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.3401 4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -3.9416 4.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -3.9340 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 -2.4911 5.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 -1.7623 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 -2.7172 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 -1.1975 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -2.4184 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -2.3901 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -3.7561 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -2.7530 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 -2.7728 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -0.4468 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -0.9068 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -0.9532 -3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 1.1368 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 2.9734 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 1.3498 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 2.4865 -4.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 2.8405 -4.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5795 2.0082 -4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0520 -0.3015 -5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.7798 -5.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -0.9517 -5.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 2.9214 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 1.7131 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 1.7752 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 2.0329 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 0.0480 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -0.4250 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -1.5818 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -0.0444 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9 4 1 0 8 7 1 0 16 15 1 0 35 15 1 0 20 19 1 0 9 10 1 0 19 18 1 0 10 11 1 0 33 32 1 0 4 5 1 1 35 2 1 0 2 1 2 3 15 6 1 0 10 12 1 0 4 3 1 0 12 13 1 0 3 2 1 0 12 14 1 0 33 35 1 0 20 21 1 0 33 18 1 0 21 23 1 0 21 22 1 0 31 20 1 0 23 25 1 0 33 34 1 1 23 24 2 0 4 6 1 0 25 26 2 0 31 32 1 0 26 27 1 0 18 17 1 0 27 28 2 0 17 16 1 0 28 29 1 0 6 7 1 0 29 30 2 0 30 25 1 0 8 9 1 0 18 64 1 6 31 76 1 0 31 77 1 0 20 67 1 6 19 65 1 0 19 66 1 0 32 78 1 0 32 79 1 0 17 62 1 0 17 63 1 0 16 60 1 0 16 61 1 0 15 59 1 1 3 38 1 0 3 39 1 0 35 83 1 6 34 80 1 0 34 81 1 0 34 82 1 0 6 43 1 6 9 48 1 6 8 46 1 0 8 47 1 0 7 44 1 0 7 45 1 0 10 49 1 1 11 50 1 0 11 51 1 0 11 52 1 0 5 40 1 0 5 41 1 0 5 42 1 0 1 36 1 0 1 37 1 0 13 53 1 0 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 14 58 1 0 22 68 1 0 22 69 1 0 22 70 1 0 26 71 1 0 27 72 1 0 28 73 1 0 29 74 1 0 30 75 1 0 M END 3D SDF for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+)Mrv1652306192123213D 83 87 0 0 0 0 999 V2000 -0.5867 1.0539 2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 0.2333 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -0.1287 1.8722 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6445 -1.6515 2.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8565 -2.1545 3.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -2.2672 0.6889 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6168 -3.7174 0.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9550 -3.6450 1.5165 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1115 -2.1847 2.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9343 -2.1322 3.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0898 -0.7071 3.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 -2.8329 3.1790 N 0 0 2 0 0 0 0 0 0 0 0 0 5.7914 -3.3086 4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 -2.0815 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -1.9803 0.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6892 -2.6671 -0.9610 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0837 -2.3134 -1.4496 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2539 -0.7950 -1.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5989 -0.4617 -2.2185 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8751 1.0440 -2.3729 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3414 1.5800 -3.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 2.1248 -3.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 1.4693 -4.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 1.7580 -5.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4046 0.9773 -4.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4478 1.8252 -4.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7613 1.3583 -4.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0264 0.0586 -4.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 -0.7753 -5.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -0.3144 -5.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 1.8472 -1.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1732 1.4469 -0.4591 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0313 -0.0761 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0957 -0.5330 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -0.4224 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0605 1.4459 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 1.3761 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 0.2452 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 0.3888 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -1.9696 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -1.6472 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -3.2293 3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.8133 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -4.3331 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -4.1673 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -3.8985 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -4.3766 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -1.6222 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -2.7036 4.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 -0.0094 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -0.6638 4.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.3401 4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -3.9416 4.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -3.9340 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 -2.4911 5.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 -1.7623 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 -2.7172 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 -1.1975 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -2.4184 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -2.3901 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -3.7561 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -2.7530 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 -2.7728 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -0.4468 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -0.9068 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -0.9532 -3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 1.1368 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 2.9734 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 1.3498 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 2.4865 -4.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 2.8405 -4.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5795 2.0082 -4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0520 -0.3015 -5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.7798 -5.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -0.9517 -5.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 2.9214 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 1.7131 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 1.7752 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 2.0329 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 0.0480 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -0.4250 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -1.5818 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -0.0444 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9 4 1 0 0 0 0 8 7 1 0 0 0 0 16 15 1 0 0 0 0 35 15 1 0 0 0 0 20 19 1 0 0 0 0 9 10 1 0 0 0 0 19 18 1 0 0 0 0 10 11 1 0 0 0 0 33 32 1 0 0 0 0 4 5 1 1 0 0 0 35 2 1 0 0 0 0 2 1 2 3 0 0 0 15 6 1 0 0 0 0 10 12 1 0 0 0 0 4 3 1 0 0 0 0 12 13 1 0 0 0 0 3 2 1 0 0 0 0 12 14 1 0 0 0 0 33 35 1 0 0 0 0 20 21 1 0 0 0 0 33 18 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 31 20 1 0 0 0 0 23 25 1 0 0 0 0 33 34 1 1 0 0 0 23 24 2 0 0 0 0 4 6 1 0 0 0 0 25 26 2 0 0 0 0 31 32 1 0 0 0 0 26 27 1 0 0 0 0 18 17 1 0 0 0 0 27 28 2 0 0 0 0 17 16 1 0 0 0 0 28 29 1 0 0 0 0 6 7 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 8 9 1 0 0 0 0 18 64 1 6 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 20 67 1 6 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 15 59 1 1 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 35 83 1 6 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 6 43 1 6 0 0 0 9 48 1 6 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 10 49 1 1 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 M END > <DATABASE_ID> NP0029844 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C1C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[C@]([H])(N(C(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H48N2O/c1-21-20-32(4)27(22(2)33(5)6)15-16-28(32)26-14-13-24-19-25(17-18-31(24,3)29(21)26)34(7)30(35)23-11-9-8-10-12-23/h8-12,22,24-29H,1,13-20H2,2-7H3/t22-,24-,25+,26-,27+,28-,29-,31-,32+/m0/s1 > <INCHI_KEY> MIBNSJGPBDCICQ-NELQOVGMSA-N > <FORMULA> C32H48N2O > <MOLECULAR_WEIGHT> 476.749 > <EXACT_MASS> 476.376664174 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 58.68987333418286 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(1R,2S,5R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-17-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-N-methylbenzamide > <ALOGPS_LOGP> 5.82 > <JCHEM_LOGP> 6.217372262333335 > <ALOGPS_LOGS> -6.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 10.299836405358532 > <JCHEM_POLAR_SURFACE_AREA> 23.55 > <JCHEM_REFRACTIVITY> 146.6562 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.43e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(1R,2S,5R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-17-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-N-methylbenzamide > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 -0.5867 1.0539 2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 0.2333 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -0.1287 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -1.6515 2.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8565 -2.1545 3.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -2.2672 0.6889 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6168 -3.7174 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -3.6450 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -2.1847 2.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9343 -2.1322 3.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0898 -0.7071 3.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 -2.8329 3.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -3.3086 4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 -2.0815 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -1.9803 0.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6892 -2.6671 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -2.3134 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.7950 -1.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5989 -0.4617 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 1.0440 -2.3729 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3414 1.5800 -3.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 2.1248 -3.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 1.4693 -4.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 1.7580 -5.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4046 0.9773 -4.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4478 1.8252 -4.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7613 1.3583 -4.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0264 0.0586 -4.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 -0.7753 -5.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -0.3144 -5.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 1.8472 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 1.4469 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 -0.0761 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0957 -0.5330 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -0.4224 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0605 1.4459 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 1.3761 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 0.2452 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 0.3888 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -1.9696 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -1.6472 4.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -3.2293 3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.8133 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -4.3331 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -4.1673 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -3.8985 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -4.3766 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -1.6222 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -2.7036 4.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 -0.0094 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -0.6638 4.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.3401 4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -3.9416 4.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -3.9340 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 -2.4911 5.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 -1.7623 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 -2.7172 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 -1.1975 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -2.4184 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -2.3901 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -3.7561 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -2.7530 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 -2.7728 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -0.4468 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 -0.9068 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -0.9532 -3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 1.1368 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 2.9734 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 1.3498 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 2.4865 -4.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 2.8405 -4.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5795 2.0082 -4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0520 -0.3015 -5.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.7798 -5.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -0.9517 -5.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 2.9214 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 1.7131 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 1.7752 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 2.0329 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 0.0480 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -0.4250 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -1.5818 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -0.0444 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9 4 1 0 8 7 1 0 16 15 1 0 35 15 1 0 20 19 1 0 9 10 1 0 19 18 1 0 10 11 1 0 33 32 1 0 4 5 1 1 35 2 1 0 2 1 2 3 15 6 1 0 10 12 1 0 4 3 1 0 12 13 1 0 3 2 1 0 12 14 1 0 33 35 1 0 20 21 1 0 33 18 1 0 21 23 1 0 21 22 1 0 31 20 1 0 23 25 1 0 33 34 1 1 23 24 2 0 4 6 1 0 25 26 2 0 31 32 1 0 26 27 1 0 18 17 1 0 27 28 2 0 17 16 1 0 28 29 1 0 6 7 1 0 29 30 2 0 30 25 1 0 8 9 1 0 18 64 1 6 31 76 1 0 31 77 1 0 20 67 1 6 19 65 1 0 19 66 1 0 32 78 1 0 32 79 1 0 17 62 1 0 17 63 1 0 16 60 1 0 16 61 1 0 15 59 1 1 3 38 1 0 3 39 1 0 35 83 1 6 34 80 1 0 34 81 1 0 34 82 1 0 6 43 1 6 9 48 1 6 8 46 1 0 8 47 1 0 7 44 1 0 7 45 1 0 10 49 1 1 11 50 1 0 11 51 1 0 11 52 1 0 5 40 1 0 5 41 1 0 5 42 1 0 1 36 1 0 1 37 1 0 13 53 1 0 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 14 58 1 0 22 68 1 0 22 69 1 0 22 70 1 0 26 71 1 0 27 72 1 0 28 73 1 0 29 74 1 0 30 75 1 0 M END PDB for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.587 1.054 2.460 0.00 0.00 C+0 HETATM 2 C UNK 0 0.026 0.233 1.590 0.00 0.00 C+0 HETATM 3 C UNK 0 1.486 -0.129 1.872 0.00 0.00 C+0 HETATM 4 C UNK 0 1.645 -1.652 2.026 0.00 0.00 C+0 HETATM 5 C UNK 0 0.857 -2.155 3.261 0.00 0.00 C+0 HETATM 6 C UNK 0 1.162 -2.267 0.689 0.00 0.00 C+0 HETATM 7 C UNK 0 1.617 -3.717 0.770 0.00 0.00 C+0 HETATM 8 C UNK 0 2.955 -3.645 1.517 0.00 0.00 C+0 HETATM 9 C UNK 0 3.111 -2.185 2.039 0.00 0.00 C+0 HETATM 10 C UNK 0 3.934 -2.132 3.362 0.00 0.00 C+0 HETATM 11 C UNK 0 4.090 -0.707 3.910 0.00 0.00 C+0 HETATM 12 N UNK 0 5.231 -2.833 3.179 0.00 0.00 N+0 HETATM 13 C UNK 0 5.791 -3.309 4.444 0.00 0.00 C+0 HETATM 14 C UNK 0 6.235 -2.082 2.428 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.317 -1.980 0.363 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.689 -2.667 -0.961 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.084 -2.313 -1.450 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.254 -0.795 -1.553 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.599 -0.462 -2.219 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.875 1.044 -2.373 0.00 0.00 C+0 HETATM 21 N UNK 0 -3.341 1.580 -3.655 0.00 0.00 N+0 HETATM 22 C UNK 0 -1.991 2.125 -3.704 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.014 1.469 -4.882 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.521 1.758 -5.970 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.405 0.977 -4.899 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.448 1.825 -4.514 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.761 1.358 -4.554 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.026 0.059 -4.992 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.982 -0.775 -5.400 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.667 -0.314 -5.362 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.496 1.847 -1.120 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.173 1.447 -0.459 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.031 -0.076 -0.177 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.096 -0.533 0.854 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.558 -0.422 0.315 0.00 0.00 C+0 HETATM 36 H UNK 0 -0.061 1.446 3.327 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.613 1.376 2.378 0.00 0.00 H+0 HETATM 38 H UNK 0 2.102 0.245 1.044 0.00 0.00 H+0 HETATM 39 H UNK 0 1.843 0.389 2.767 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.219 -1.970 3.181 0.00 0.00 H+0 HETATM 41 H UNK 0 1.193 -1.647 4.171 0.00 0.00 H+0 HETATM 42 H UNK 0 0.981 -3.229 3.426 0.00 0.00 H+0 HETATM 43 H UNK 0 1.750 -1.813 -0.127 0.00 0.00 H+0 HETATM 44 H UNK 0 0.900 -4.333 1.325 0.00 0.00 H+0 HETATM 45 H UNK 0 1.742 -4.167 -0.220 0.00 0.00 H+0 HETATM 46 H UNK 0 3.785 -3.898 0.848 0.00 0.00 H+0 HETATM 47 H UNK 0 2.957 -4.377 2.333 0.00 0.00 H+0 HETATM 48 H UNK 0 3.663 -1.622 1.272 0.00 0.00 H+0 HETATM 49 H UNK 0 3.366 -2.704 4.108 0.00 0.00 H+0 HETATM 50 H UNK 0 4.428 -0.009 3.136 0.00 0.00 H+0 HETATM 51 H UNK 0 4.802 -0.664 4.740 0.00 0.00 H+0 HETATM 52 H UNK 0 3.143 -0.340 4.314 0.00 0.00 H+0 HETATM 53 H UNK 0 5.072 -3.942 4.975 0.00 0.00 H+0 HETATM 54 H UNK 0 6.672 -3.934 4.260 0.00 0.00 H+0 HETATM 55 H UNK 0 6.090 -2.491 5.108 0.00 0.00 H+0 HETATM 56 H UNK 0 5.856 -1.762 1.452 0.00 0.00 H+0 HETATM 57 H UNK 0 7.104 -2.717 2.220 0.00 0.00 H+0 HETATM 58 H UNK 0 6.591 -1.198 2.967 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.944 -2.418 1.147 0.00 0.00 H+0 HETATM 60 H UNK 0 0.037 -2.390 -1.737 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.626 -3.756 -0.850 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.839 -2.753 -0.789 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.235 -2.773 -2.435 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.470 -0.447 -2.238 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.412 -0.907 -1.632 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.644 -0.953 -3.198 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.963 1.137 -2.444 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.913 2.973 -3.021 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.274 1.350 -3.431 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.727 2.486 -4.702 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.237 2.841 -4.189 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.579 2.008 -4.255 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.052 -0.302 -5.029 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.196 -1.780 -5.756 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.852 -0.952 -5.695 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.488 2.921 -1.341 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.294 1.713 -0.378 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.337 1.775 -1.086 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.091 2.033 0.459 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.063 0.048 1.776 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.115 -0.425 0.473 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.978 -1.582 1.138 0.00 0.00 H+0 HETATM 83 H UNK 0 0.097 -0.044 -0.489 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 35 1 3 CONECT 3 4 2 38 39 CONECT 4 9 5 3 6 CONECT 5 4 40 41 42 CONECT 6 15 4 7 43 CONECT 7 8 6 44 45 CONECT 8 7 9 46 47 CONECT 9 4 10 8 48 CONECT 10 9 11 12 49 CONECT 11 10 50 51 52 CONECT 12 10 13 14 CONECT 13 12 53 54 55 CONECT 14 12 56 57 58 CONECT 15 16 35 6 59 CONECT 16 15 17 60 61 CONECT 17 18 16 62 63 CONECT 18 19 33 17 64 CONECT 19 20 18 65 66 CONECT 20 19 21 31 67 CONECT 21 20 23 22 CONECT 22 21 68 69 70 CONECT 23 21 25 24 CONECT 24 23 CONECT 25 23 26 30 CONECT 26 25 27 71 CONECT 27 26 28 72 CONECT 28 27 29 73 CONECT 29 28 30 74 CONECT 30 29 25 75 CONECT 31 20 32 76 77 CONECT 32 33 31 78 79 CONECT 33 32 35 18 34 CONECT 34 33 80 81 82 CONECT 35 15 2 33 83 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 3 CONECT 40 5 CONECT 41 5 CONECT 42 5 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 9 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 11 CONECT 53 13 CONECT 54 13 CONECT 55 13 CONECT 56 14 CONECT 57 14 CONECT 58 14 CONECT 59 15 CONECT 60 16 CONECT 61 16 CONECT 62 17 CONECT 63 17 CONECT 64 18 CONECT 65 19 CONECT 66 19 CONECT 67 20 CONECT 68 22 CONECT 69 22 CONECT 70 22 CONECT 71 26 CONECT 72 27 CONECT 73 28 CONECT 74 29 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 32 CONECT 79 32 CONECT 80 34 CONECT 81 34 CONECT 82 34 CONECT 83 35 MASTER 0 0 0 0 0 0 0 0 83 0 174 0 END 3D PDB for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+)SMILES for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+)[H]C([H])=C1C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[C@]([H])(N(C(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+)InChI=1S/C32H48N2O/c1-21-20-32(4)27(22(2)33(5)6)15-16-28(32)26-14-13-24-19-25(17-18-31(24,3)29(21)26)34(7)30(35)23-11-9-8-10-12-23/h8-12,22,24-29H,1,13-20H2,2-7H3/t22-,24-,25+,26-,27+,28-,29-,31-,32+/m0/s1 Structure for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+)3D Structure for NP0029844 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylbenzoylamino)-11-methylene-5al+) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H48N2O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 476.7490 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 476.37666 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(1R,2S,5R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-17-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-N-methylbenzamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(1R,2S,5R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-17-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-N-methylbenzamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])=C1C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[C@]([H])(N(C(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H48N2O/c1-21-20-32(4)27(22(2)33(5)6)15-16-28(32)26-14-13-24-19-25(17-18-31(24,3)29(21)26)34(7)30(35)23-11-9-8-10-12-23/h8-12,22,24-29H,1,13-20H2,2-7H3/t22-,24-,25+,26-,27+,28-,29-,31-,32+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MIBNSJGPBDCICQ-NELQOVGMSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Azasteroids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Azasteroids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic homopolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 10261789 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 15462669 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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