Showing NP-Card for (+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol (NP0029845)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 21:21:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:57:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0029845 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol 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)-3-(Benzoylamino)-20-(dimethylamino)-5alpha-pregna-2-ene-4beta-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol)Mrv1652306192123223D 78 82 0 0 0 0 999 V2000 1.5138 -0.8931 -6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 0.4955 -6.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3081 0.6165 -4.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8196 2.0383 -4.3948 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3508 2.3165 -2.9607 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7908 0.9818 -2.4918 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8664 0.9722 -1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5433 1.6220 -0.0518 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6833 1.5286 1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2892 0.0761 1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4629 -0.0448 2.8631 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4758 0.9528 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.4169 3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -1.7648 4.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -0.9614 5.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 0.2070 5.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -1.6065 6.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.2574 7.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -1.8400 9.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -2.7627 8.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -3.0984 7.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -2.5192 6.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -2.3372 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -2.1040 0.7020 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4508 -0.6094 0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8422 0.0211 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -0.5008 -0.9535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0811 -1.2298 -2.2045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8228 -1.0904 -3.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1426 0.3806 -3.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1423 1.1170 -4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.9160 -7.0753 N 0 0 1 0 0 0 0 0 0 0 0 0 4.3145 -0.0645 -7.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 1.3550 -8.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -1.0192 -7.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -1.0407 -6.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -1.6933 -6.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 1.2155 -6.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -0.0953 -4.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 2.0773 -4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 2.8117 -5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 2.6591 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 3.0996 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.3633 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 1.5573 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 2.6787 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 1.1404 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 2.1599 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 1.9447 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -0.4791 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 0.1527 3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 1.0063 3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -2.7188 4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -0.5318 8.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -1.5694 10.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -3.2115 9.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -3.8026 7.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 -2.7643 5.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -3.3225 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -2.5671 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -2.6567 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 1.0844 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -0.4754 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -0.0735 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -1.0245 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -2.2991 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.8625 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -1.6461 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.5836 -4.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 1.1415 -3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 2.1557 -4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 0.6222 -5.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -0.3658 -6.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.3739 -7.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 -0.9642 -7.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 1.7832 -8.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 0.5402 -9.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 2.1495 -8.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 8 7 1 0 0 0 0 27 7 1 0 0 0 0 13 11 1 0 0 0 0 3 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 1 0 0 0 0 25 24 1 0 0 0 0 30 31 1 6 0 0 0 27 28 1 0 0 0 0 2 32 1 0 0 0 0 7 6 1 0 0 0 0 32 33 1 0 0 0 0 30 29 1 0 0 0 0 32 34 1 0 0 0 0 29 28 1 0 0 0 0 13 14 1 0 0 0 0 25 27 1 0 0 0 0 14 15 1 0 0 0 0 25 10 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 23 13 2 0 0 0 0 17 18 2 0 0 0 0 25 26 1 6 0 0 0 18 19 1 0 0 0 0 30 6 1 0 0 0 0 19 20 2 0 0 0 0 23 24 1 0 0 0 0 20 21 1 0 0 0 0 10 9 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 9 8 1 0 0 0 0 10 50 1 1 0 0 0 6 5 1 0 0 0 0 11 12 1 0 0 0 0 23 59 1 0 0 0 0 11 51 1 1 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 7 45 1 6 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 27 65 1 1 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 6 44 1 1 0 0 0 3 39 1 1 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 2 38 1 6 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 14 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 12 52 1 0 0 0 0 M END 3D MOL for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol)RDKit 3D 78 82 0 0 0 0 0 0 0 0999 V2000 1.5138 -0.8931 -6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 0.4955 -6.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3081 0.6165 -4.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8196 2.0383 -4.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 2.3165 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 0.9818 -2.4918 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8664 0.9722 -1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5433 1.6220 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 1.5286 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 0.0761 1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4629 -0.0448 2.8631 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4758 0.9528 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.4169 3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -1.7648 4.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -0.9614 5.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 0.2070 5.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -1.6065 6.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.2574 7.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -1.8400 9.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -2.7627 8.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -3.0984 7.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -2.5192 6.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -2.3372 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -2.1040 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -0.6094 0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8422 0.0211 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -0.5008 -0.9535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0811 -1.2298 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 -1.0904 -3.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 0.3806 -3.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1423 1.1170 -4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.9160 -7.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 -0.0645 -7.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 1.3550 -8.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -1.0192 -7.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -1.0407 -6.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -1.6933 -6.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 1.2155 -6.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -0.0953 -4.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 2.0773 -4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 2.8117 -5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 2.6591 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 3.0996 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.3633 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 1.5573 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 2.6787 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 1.1404 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 2.1599 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 1.9447 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -0.4791 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 0.1527 3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 1.0063 3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -2.7188 4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -0.5318 8.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -1.5694 10.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -3.2115 9.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -3.8026 7.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 -2.7643 5.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -3.3225 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -2.5671 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -2.6567 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 1.0844 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -0.4754 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -0.0735 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -1.0245 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -2.2991 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.8625 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -1.6461 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.5836 -4.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 1.1415 -3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 2.1557 -4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 0.6222 -5.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -0.3658 -6.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.3739 -7.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 -0.9642 -7.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 1.7832 -8.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 0.5402 -9.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 2.1495 -8.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 3 30 1 0 4 5 1 0 8 7 1 0 27 7 1 0 13 11 1 0 3 2 1 0 11 10 1 0 2 1 1 0 25 24 1 0 30 31 1 6 27 28 1 0 2 32 1 0 7 6 1 0 32 33 1 0 30 29 1 0 32 34 1 0 29 28 1 0 13 14 1 0 25 27 1 0 14 15 1 0 25 10 1 0 15 17 1 0 15 16 2 0 23 13 2 0 17 18 2 0 25 26 1 6 18 19 1 0 30 6 1 0 19 20 2 0 23 24 1 0 20 21 1 0 10 9 1 0 21 22 2 0 22 17 1 0 9 8 1 0 10 50 1 1 6 5 1 0 11 12 1 0 23 59 1 0 11 51 1 1 24 60 1 0 24 61 1 0 9 48 1 0 9 49 1 0 8 46 1 0 8 47 1 0 7 45 1 6 29 68 1 0 29 69 1 0 28 66 1 0 28 67 1 0 27 65 1 1 26 62 1 0 26 63 1 0 26 64 1 0 6 44 1 1 3 39 1 1 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 2 38 1 6 1 35 1 0 1 36 1 0 1 37 1 0 31 70 1 0 31 71 1 0 31 72 1 0 33 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 14 53 1 0 18 54 1 0 19 55 1 0 20 56 1 0 21 57 1 0 22 58 1 0 12 52 1 0 M END 3D SDF for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol)Mrv1652306192123223D 78 82 0 0 0 0 999 V2000 1.5138 -0.8931 -6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 0.4955 -6.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3081 0.6165 -4.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8196 2.0383 -4.3948 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3508 2.3165 -2.9607 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7908 0.9818 -2.4918 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8664 0.9722 -1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5433 1.6220 -0.0518 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6833 1.5286 1.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2892 0.0761 1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4629 -0.0448 2.8631 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4758 0.9528 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.4169 3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -1.7648 4.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -0.9614 5.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 0.2070 5.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -1.6065 6.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.2574 7.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -1.8400 9.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -2.7627 8.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -3.0984 7.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -2.5192 6.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -2.3372 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -2.1040 0.7020 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4508 -0.6094 0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8422 0.0211 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -0.5008 -0.9535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0811 -1.2298 -2.2045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8228 -1.0904 -3.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1426 0.3806 -3.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1423 1.1170 -4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.9160 -7.0753 N 0 0 1 0 0 0 0 0 0 0 0 0 4.3145 -0.0645 -7.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 1.3550 -8.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -1.0192 -7.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -1.0407 -6.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -1.6933 -6.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 1.2155 -6.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -0.0953 -4.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 2.0773 -4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 2.8117 -5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 2.6591 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 3.0996 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.3633 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 1.5573 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 2.6787 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 1.1404 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 2.1599 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 1.9447 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -0.4791 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 0.1527 3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 1.0063 3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -2.7188 4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -0.5318 8.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -1.5694 10.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -3.2115 9.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -3.8026 7.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 -2.7643 5.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -3.3225 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -2.5671 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -2.6567 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 1.0844 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -0.4754 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -0.0735 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -1.0245 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -2.2991 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.8625 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -1.6461 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.5836 -4.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 1.1415 -3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 2.1557 -4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 0.6222 -5.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -0.3658 -6.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.3739 -7.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 -0.9642 -7.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 1.7832 -8.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 0.5402 -9.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 2.1495 -8.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 8 7 1 0 0 0 0 27 7 1 0 0 0 0 13 11 1 0 0 0 0 3 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 1 0 0 0 0 25 24 1 0 0 0 0 30 31 1 6 0 0 0 27 28 1 0 0 0 0 2 32 1 0 0 0 0 7 6 1 0 0 0 0 32 33 1 0 0 0 0 30 29 1 0 0 0 0 32 34 1 0 0 0 0 29 28 1 0 0 0 0 13 14 1 0 0 0 0 25 27 1 0 0 0 0 14 15 1 0 0 0 0 25 10 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 23 13 2 0 0 0 0 17 18 2 0 0 0 0 25 26 1 6 0 0 0 18 19 1 0 0 0 0 30 6 1 0 0 0 0 19 20 2 0 0 0 0 23 24 1 0 0 0 0 20 21 1 0 0 0 0 10 9 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 9 8 1 0 0 0 0 10 50 1 1 0 0 0 6 5 1 0 0 0 0 11 12 1 0 0 0 0 23 59 1 0 0 0 0 11 51 1 1 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 7 45 1 6 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 27 65 1 1 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 6 44 1 1 0 0 0 3 39 1 1 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 2 38 1 6 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 14 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 12 52 1 0 0 0 0 M END > <DATABASE_ID> NP0029845 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25,27,33H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,27+,29+,30+/m0/s1 > <INCHI_KEY> ZJVSTIUIDCVZPW-CLLHIRHQSA-N > <FORMULA> C30H44N2O2 > <MOLECULAR_WEIGHT> 464.694 > <EXACT_MASS> 464.340278665 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 57.160894412766005 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(1S,2R,6R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-5-yl]benzamide > <ALOGPS_LOGP> 5.27 > <JCHEM_LOGP> 4.725116431333334 > <ALOGPS_LOGS> -5.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 14.310045011165847 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.440333363421022 > <JCHEM_PKA_STRONGEST_BASIC> 10.299982312550236 > <JCHEM_POLAR_SURFACE_AREA> 52.57 > <JCHEM_REFRACTIVITY> 140.2113 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.45e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(1S,2R,6R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-5-yl]benzamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol)RDKit 3D 78 82 0 0 0 0 0 0 0 0999 V2000 1.5138 -0.8931 -6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 0.4955 -6.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3081 0.6165 -4.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8196 2.0383 -4.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 2.3165 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 0.9818 -2.4918 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8664 0.9722 -1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5433 1.6220 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 1.5286 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 0.0761 1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4629 -0.0448 2.8631 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4758 0.9528 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.4169 3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -1.7648 4.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -0.9614 5.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 0.2070 5.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -1.6065 6.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -1.2574 7.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -1.8400 9.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -2.7627 8.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -3.0984 7.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -2.5192 6.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -2.3372 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -2.1040 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -0.6094 0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8422 0.0211 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -0.5008 -0.9535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0811 -1.2298 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 -1.0904 -3.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 0.3806 -3.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1423 1.1170 -4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.9160 -7.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 -0.0645 -7.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 1.3550 -8.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -1.0192 -7.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -1.0407 -6.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -1.6933 -6.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 1.2155 -6.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -0.0953 -4.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 2.0773 -4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 2.8117 -5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 2.6591 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 3.0996 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.3633 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 1.5573 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 2.6787 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 1.1404 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 2.1599 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 1.9447 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -0.4791 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 0.1527 3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 1.0063 3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -2.7188 4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -0.5318 8.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -1.5694 10.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -3.2115 9.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -3.8026 7.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 -2.7643 5.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -3.3225 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -2.5671 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -2.6567 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 1.0844 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -0.4754 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -0.0735 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -1.0245 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -2.2991 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.8625 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -1.6461 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.5836 -4.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 1.1415 -3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 2.1557 -4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 0.6222 -5.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -0.3658 -6.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.3739 -7.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 -0.9642 -7.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 1.7832 -8.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 0.5402 -9.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 2.1495 -8.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 3 30 1 0 4 5 1 0 8 7 1 0 27 7 1 0 13 11 1 0 3 2 1 0 11 10 1 0 2 1 1 0 25 24 1 0 30 31 1 6 27 28 1 0 2 32 1 0 7 6 1 0 32 33 1 0 30 29 1 0 32 34 1 0 29 28 1 0 13 14 1 0 25 27 1 0 14 15 1 0 25 10 1 0 15 17 1 0 15 16 2 0 23 13 2 0 17 18 2 0 25 26 1 6 18 19 1 0 30 6 1 0 19 20 2 0 23 24 1 0 20 21 1 0 10 9 1 0 21 22 2 0 22 17 1 0 9 8 1 0 10 50 1 1 6 5 1 0 11 12 1 0 23 59 1 0 11 51 1 1 24 60 1 0 24 61 1 0 9 48 1 0 9 49 1 0 8 46 1 0 8 47 1 0 7 45 1 6 29 68 1 0 29 69 1 0 28 66 1 0 28 67 1 0 27 65 1 1 26 62 1 0 26 63 1 0 26 64 1 0 6 44 1 1 3 39 1 1 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 2 38 1 6 1 35 1 0 1 36 1 0 1 37 1 0 31 70 1 0 31 71 1 0 31 72 1 0 33 73 1 0 33 74 1 0 33 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 14 53 1 0 18 54 1 0 19 55 1 0 20 56 1 0 21 57 1 0 22 58 1 0 12 52 1 0 M END PDB for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol)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 1.514 -0.893 -6.707 0.00 0.00 C+0 HETATM 2 C UNK 0 2.031 0.496 -6.308 0.00 0.00 C+0 HETATM 3 C UNK 0 2.308 0.617 -4.778 0.00 0.00 C+0 HETATM 4 C UNK 0 2.820 2.038 -4.395 0.00 0.00 C+0 HETATM 5 C UNK 0 2.351 2.317 -2.961 0.00 0.00 C+0 HETATM 6 C UNK 0 1.791 0.982 -2.492 0.00 0.00 C+0 HETATM 7 C UNK 0 0.866 0.972 -1.267 0.00 0.00 C+0 HETATM 8 C UNK 0 1.543 1.622 -0.052 0.00 0.00 C+0 HETATM 9 C UNK 0 0.683 1.529 1.205 0.00 0.00 C+0 HETATM 10 C UNK 0 0.289 0.076 1.514 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.463 -0.045 2.863 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.476 0.953 2.963 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.086 -1.417 3.089 0.00 0.00 C+0 HETATM 14 N UNK 0 -1.604 -1.765 4.329 0.00 0.00 N+0 HETATM 15 C UNK 0 -1.714 -0.961 5.451 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.348 0.207 5.530 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.327 -1.607 6.644 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.843 -1.257 7.911 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.390 -1.840 9.054 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.430 -2.763 8.937 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.930 -3.098 7.678 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.384 -2.519 6.530 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.134 -2.337 2.108 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.652 -2.104 0.702 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.451 -0.609 0.320 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.842 0.021 0.057 0.00 0.00 C+0 HETATM 27 C UNK 0 0.469 -0.501 -0.954 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.081 -1.230 -2.204 0.00 0.00 C+0 HETATM 29 C UNK 0 0.823 -1.090 -3.443 0.00 0.00 C+0 HETATM 30 C UNK 0 1.143 0.381 -3.765 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.142 1.117 -4.215 0.00 0.00 C+0 HETATM 32 N UNK 0 3.231 0.916 -7.075 0.00 0.00 N+0 HETATM 33 C UNK 0 4.314 -0.065 -7.107 0.00 0.00 C+0 HETATM 34 C UNK 0 2.900 1.355 -8.431 0.00 0.00 C+0 HETATM 35 H UNK 0 1.480 -1.019 -7.794 0.00 0.00 H+0 HETATM 36 H UNK 0 0.488 -1.041 -6.361 0.00 0.00 H+0 HETATM 37 H UNK 0 2.135 -1.693 -6.292 0.00 0.00 H+0 HETATM 38 H UNK 0 1.236 1.216 -6.540 0.00 0.00 H+0 HETATM 39 H UNK 0 3.106 -0.095 -4.519 0.00 0.00 H+0 HETATM 40 H UNK 0 3.913 2.077 -4.459 0.00 0.00 H+0 HETATM 41 H UNK 0 2.424 2.812 -5.064 0.00 0.00 H+0 HETATM 42 H UNK 0 3.180 2.659 -2.333 0.00 0.00 H+0 HETATM 43 H UNK 0 1.584 3.100 -2.953 0.00 0.00 H+0 HETATM 44 H UNK 0 2.665 0.363 -2.228 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.032 1.557 -1.492 0.00 0.00 H+0 HETATM 46 H UNK 0 1.752 2.679 -0.256 0.00 0.00 H+0 HETATM 47 H UNK 0 2.511 1.140 0.138 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.204 2.160 1.082 0.00 0.00 H+0 HETATM 49 H UNK 0 1.246 1.945 2.049 0.00 0.00 H+0 HETATM 50 H UNK 0 1.232 -0.479 1.650 0.00 0.00 H+0 HETATM 51 H UNK 0 0.279 0.153 3.648 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.665 1.006 3.924 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.931 -2.719 4.417 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.037 -0.532 8.008 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.010 -1.569 10.036 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.859 -3.212 9.829 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.754 -3.803 7.594 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.815 -2.764 5.564 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.554 -3.322 2.291 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.372 -2.567 0.016 0.00 0.00 H+0 HETATM 61 H UNK 0 0.289 -2.657 0.585 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.779 1.084 -0.189 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.357 -0.475 -0.772 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.511 -0.074 0.917 0.00 0.00 H+0 HETATM 65 H UNK 0 1.405 -1.024 -0.703 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.193 -2.299 -1.992 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.080 -0.863 -2.457 0.00 0.00 H+0 HETATM 68 H UNK 0 1.752 -1.646 -3.264 0.00 0.00 H+0 HETATM 69 H UNK 0 0.327 -1.584 -4.283 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.911 1.141 -3.438 0.00 0.00 H+0 HETATM 71 H UNK 0 0.050 2.156 -4.501 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.593 0.622 -5.082 0.00 0.00 H+0 HETATM 73 H UNK 0 4.617 -0.366 -6.100 0.00 0.00 H+0 HETATM 74 H UNK 0 5.205 0.374 -7.572 0.00 0.00 H+0 HETATM 75 H UNK 0 4.052 -0.964 -7.674 0.00 0.00 H+0 HETATM 76 H UNK 0 3.782 1.783 -8.920 0.00 0.00 H+0 HETATM 77 H UNK 0 2.527 0.540 -9.060 0.00 0.00 H+0 HETATM 78 H UNK 0 2.146 2.150 -8.410 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 3 1 32 38 CONECT 3 4 30 2 39 CONECT 4 3 5 40 41 CONECT 5 4 6 42 43 CONECT 6 7 30 5 44 CONECT 7 8 27 6 45 CONECT 8 7 9 46 47 CONECT 9 10 8 48 49 CONECT 10 11 25 9 50 CONECT 11 13 10 12 51 CONECT 12 11 52 CONECT 13 11 14 23 CONECT 14 13 15 53 CONECT 15 14 17 16 CONECT 16 15 CONECT 17 15 18 22 CONECT 18 17 19 54 CONECT 19 18 20 55 CONECT 20 19 21 56 CONECT 21 20 22 57 CONECT 22 21 17 58 CONECT 23 13 24 59 CONECT 24 25 23 60 61 CONECT 25 24 27 10 26 CONECT 26 25 62 63 64 CONECT 27 7 28 25 65 CONECT 28 27 29 66 67 CONECT 29 30 28 68 69 CONECT 30 3 31 29 6 CONECT 31 30 70 71 72 CONECT 32 2 33 34 CONECT 33 32 73 74 75 CONECT 34 32 76 77 78 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 12 CONECT 53 14 CONECT 54 18 CONECT 55 19 CONECT 56 20 CONECT 57 21 CONECT 58 22 CONECT 59 23 CONECT 60 24 CONECT 61 24 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 29 CONECT 70 31 CONECT 71 31 CONECT 72 31 CONECT 73 33 CONECT 74 33 CONECT 75 33 CONECT 76 34 CONECT 77 34 CONECT 78 34 MASTER 0 0 0 0 0 0 0 0 78 0 164 0 END 3D PDB for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol)SMILES for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol)[H]O[C@@]1([H])C(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H] INCHI for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol)InChI=1S/C30H44N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25,27,33H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,27+,29+,30+/m0/s1 Structure for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol)3D Structure for NP0029845 ((+)-(20S)-3-(benzoylamino)-20-(dimethylamino)-5alpha-pregn-2-en-4beta-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H44N2O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 464.6940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 464.34028 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(1S,2R,6R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-5-yl]benzamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(1S,2R,6R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-5-yl]benzamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25,27,33H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,27+,29+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZJVSTIUIDCVZPW-CLLHIRHQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydroxysteroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydroxysteroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 10261790 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 15462670 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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