Showing NP-Card for (+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+ (NP0029846)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 21:22:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:57:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0029846 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+ 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)-3beta-[(3R)-2-Oxo-3-isopropylazetidine-1-yl]-16alpha-hydroxy-20-(dimethylamino)-5alpha-pregnane-4-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+)Mrv1652306192123223D 82 86 0 0 0 0 999 V2000 -2.7539 5.1700 -6.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 5.1193 -6.2216 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4629 5.9406 -4.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.6567 -5.9852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7560 2.7855 -4.9291 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5090 2.7677 -4.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 1.8964 -3.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9800 1.9330 -1.9171 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5558 0.9428 -0.8241 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4062 -0.5244 -1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8035 -1.0474 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -1.4322 -0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5980 -1.4835 1.1063 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0222 -2.3942 2.1824 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3007 -3.8140 1.6576 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0338 -4.5418 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -3.6571 0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7039 -5.0717 0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7969 -5.7229 1.5077 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1441 -6.0511 1.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -4.6903 2.5370 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6817 -5.4098 3.8005 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0297 -4.4482 4.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -6.2539 4.4010 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2013 -7.3940 5.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -5.5205 5.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -2.8649 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4616 -2.8076 -1.9697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8815 -1.9181 -3.0659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5849 -0.5183 -2.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1018 0.4444 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 0.0811 -4.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 3.4043 -5.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 3.6297 -5.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 4.6115 -7.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 4.7315 -6.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 6.2028 -7.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 5.5749 -6.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 5.9443 -4.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 5.5545 -4.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 6.9821 -5.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 3.1346 -6.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 1.8016 -5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 3.2642 -4.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 2.2332 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 2.9465 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 1.7218 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 1.2817 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 0.9976 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.9144 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -2.1084 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -0.5174 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -0.9665 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -1.8145 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -0.4781 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -2.4132 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 -1.9353 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -4.0312 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -4.6022 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 -5.5655 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -3.0870 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -5.6093 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -5.0693 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -6.6550 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -6.3868 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.0525 2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 -6.0882 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 -4.0682 4.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -4.9489 5.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -3.5930 5.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -8.0027 4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -7.0875 6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -8.0526 5.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -5.1557 6.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -6.1722 5.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -4.6693 4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -3.3758 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 -3.8148 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -2.4313 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -2.3776 -3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.8563 -3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.1021 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 31 30 1 0 0 0 0 10 11 1 6 0 0 0 15 17 1 0 0 0 0 10 9 1 0 0 0 0 10 30 1 0 0 0 0 33 6 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 21 15 1 0 0 0 0 19 18 1 0 0 0 0 8 7 1 0 0 0 0 30 29 1 0 0 0 0 21 22 1 0 0 0 0 29 28 1 0 0 0 0 22 23 1 0 0 0 0 28 27 1 0 0 0 0 15 16 1 6 0 0 0 12 27 1 0 0 0 0 22 24 1 0 0 0 0 6 5 1 0 0 0 0 24 25 1 0 0 0 0 5 4 1 0 0 0 0 24 26 1 0 0 0 0 7 6 1 0 0 0 0 4 33 1 0 0 0 0 30 82 1 1 0 0 0 12 13 1 0 0 0 0 31 32 2 0 0 0 0 27 17 1 0 0 0 0 19 20 1 0 0 0 0 15 14 1 0 0 0 0 4 2 1 0 0 0 0 14 13 1 0 0 0 0 2 1 1 0 0 0 0 10 12 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 33 34 2 0 0 0 0 7 31 1 0 0 0 0 4 42 1 6 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 7 45 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 27 77 1 6 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 12 53 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 17 61 1 1 0 0 0 21 66 1 1 0 0 0 19 64 1 6 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 22 67 1 6 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 20 65 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 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 M END 3D MOL for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 -2.7539 5.1700 -6.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 5.1193 -6.2216 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4629 5.9406 -4.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.6567 -5.9852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7560 2.7855 -4.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 2.7677 -4.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 1.8964 -3.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9800 1.9330 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 0.9428 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 -0.5244 -1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8035 -1.0474 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -1.4322 -0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5980 -1.4835 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 -2.3942 2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -3.8140 1.6576 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0338 -4.5418 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -3.6571 0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7039 -5.0717 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 -5.7229 1.5077 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1441 -6.0511 1.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -4.6903 2.5370 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6817 -5.4098 3.8005 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0297 -4.4482 4.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -6.2539 4.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -7.3940 5.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -5.5205 5.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -2.8649 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4616 -2.8076 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -1.9181 -3.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -0.5183 -2.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1018 0.4444 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 0.0811 -4.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 3.4043 -5.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 3.6297 -5.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 4.6115 -7.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 4.7315 -6.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 6.2028 -7.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 5.5749 -6.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 5.9443 -4.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 5.5545 -4.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 6.9821 -5.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 3.1346 -6.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 1.8016 -5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 3.2642 -4.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 2.2332 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 2.9465 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 1.7218 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 1.2817 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 0.9976 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.9144 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -2.1084 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -0.5174 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -0.9665 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -1.8145 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -0.4781 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -2.4132 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 -1.9353 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -4.0312 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -4.6022 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 -5.5655 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -3.0870 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -5.6093 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -5.0693 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -6.6550 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -6.3868 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.0525 2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 -6.0882 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 -4.0682 4.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -4.9489 5.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -3.5930 5.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -8.0027 4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -7.0875 6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -8.0526 5.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -5.1557 6.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -6.1722 5.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -4.6693 4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -3.3758 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 -3.8148 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -2.4313 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -2.3776 -3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.8563 -3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.1021 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 31 30 1 0 10 11 1 6 15 17 1 0 10 9 1 0 10 30 1 0 33 6 1 0 17 18 1 0 19 21 1 0 21 15 1 0 19 18 1 0 8 7 1 0 30 29 1 0 21 22 1 0 29 28 1 0 22 23 1 0 28 27 1 0 15 16 1 6 12 27 1 0 22 24 1 0 6 5 1 0 24 25 1 0 5 4 1 0 24 26 1 0 7 6 1 0 4 33 1 0 30 82 1 1 12 13 1 0 31 32 2 0 27 17 1 0 19 20 1 0 15 14 1 0 4 2 1 0 14 13 1 0 2 1 1 0 10 12 1 0 2 3 1 0 8 9 1 0 33 34 2 0 7 31 1 0 4 42 1 6 5 43 1 0 5 44 1 0 8 46 1 0 8 47 1 0 7 45 1 1 9 48 1 0 9 49 1 0 29 80 1 0 29 81 1 0 28 78 1 0 28 79 1 0 27 77 1 6 14 56 1 0 14 57 1 0 13 54 1 0 13 55 1 0 12 53 1 1 11 50 1 0 11 51 1 0 11 52 1 0 17 61 1 1 21 66 1 1 19 64 1 6 18 62 1 0 18 63 1 0 22 67 1 6 23 68 1 0 23 69 1 0 23 70 1 0 16 58 1 0 16 59 1 0 16 60 1 0 25 71 1 0 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 26 76 1 0 20 65 1 0 2 38 1 6 1 35 1 0 1 36 1 0 1 37 1 0 3 39 1 0 3 40 1 0 3 41 1 0 M END 3D SDF for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+)Mrv1652306192123223D 82 86 0 0 0 0 999 V2000 -2.7539 5.1700 -6.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 5.1193 -6.2216 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4629 5.9406 -4.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.6567 -5.9852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7560 2.7855 -4.9291 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5090 2.7677 -4.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 1.8964 -3.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9800 1.9330 -1.9171 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5558 0.9428 -0.8241 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4062 -0.5244 -1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8035 -1.0474 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -1.4322 -0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5980 -1.4835 1.1063 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0222 -2.3942 2.1824 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3007 -3.8140 1.6576 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0338 -4.5418 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -3.6571 0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7039 -5.0717 0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7969 -5.7229 1.5077 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1441 -6.0511 1.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -4.6903 2.5370 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6817 -5.4098 3.8005 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0297 -4.4482 4.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -6.2539 4.4010 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2013 -7.3940 5.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -5.5205 5.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -2.8649 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4616 -2.8076 -1.9697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8815 -1.9181 -3.0659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5849 -0.5183 -2.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1018 0.4444 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 0.0811 -4.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 3.4043 -5.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 3.6297 -5.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 4.6115 -7.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 4.7315 -6.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 6.2028 -7.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 5.5749 -6.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 5.9443 -4.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 5.5545 -4.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 6.9821 -5.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 3.1346 -6.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 1.8016 -5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 3.2642 -4.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 2.2332 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 2.9465 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 1.7218 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 1.2817 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 0.9976 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.9144 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -2.1084 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -0.5174 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -0.9665 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -1.8145 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -0.4781 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -2.4132 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 -1.9353 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -4.0312 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -4.6022 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 -5.5655 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -3.0870 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -5.6093 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -5.0693 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -6.6550 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -6.3868 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.0525 2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 -6.0882 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 -4.0682 4.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -4.9489 5.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -3.5930 5.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -8.0027 4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -7.0875 6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -8.0526 5.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -5.1557 6.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -6.1722 5.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -4.6693 4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -3.3758 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 -3.8148 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -2.4313 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -2.3776 -3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.8563 -3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.1021 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 31 30 1 0 0 0 0 10 11 1 6 0 0 0 15 17 1 0 0 0 0 10 9 1 0 0 0 0 10 30 1 0 0 0 0 33 6 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 21 15 1 0 0 0 0 19 18 1 0 0 0 0 8 7 1 0 0 0 0 30 29 1 0 0 0 0 21 22 1 0 0 0 0 29 28 1 0 0 0 0 22 23 1 0 0 0 0 28 27 1 0 0 0 0 15 16 1 6 0 0 0 12 27 1 0 0 0 0 22 24 1 0 0 0 0 6 5 1 0 0 0 0 24 25 1 0 0 0 0 5 4 1 0 0 0 0 24 26 1 0 0 0 0 7 6 1 0 0 0 0 4 33 1 0 0 0 0 30 82 1 1 0 0 0 12 13 1 0 0 0 0 31 32 2 0 0 0 0 27 17 1 0 0 0 0 19 20 1 0 0 0 0 15 14 1 0 0 0 0 4 2 1 0 0 0 0 14 13 1 0 0 0 0 2 1 1 0 0 0 0 10 12 1 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 33 34 2 0 0 0 0 7 31 1 0 0 0 0 4 42 1 6 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 7 45 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 27 77 1 6 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 12 53 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 17 61 1 1 0 0 0 21 66 1 1 0 0 0 19 64 1 6 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 22 67 1 6 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 20 65 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 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 M END > <DATABASE_ID> NP0029846 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C(=O)[C@@]([H])(N5C(=O)[C@@]([H])(C5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h16-25,32H,8-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,23-,24+,25-,28+,29-/m0/s1 > <INCHI_KEY> CZSDSCGXOOKZPH-NIPGRYHDSA-N > <FORMULA> C29H48N2O3 > <MOLECULAR_WEIGHT> 472.714 > <EXACT_MASS> 472.366493414 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 57.31370969673046 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-1-[(1S,2R,5S,7R,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-3-(propan-2-yl)azetidin-2-one > <ALOGPS_LOGP> 3.94 > <JCHEM_LOGP> 3.883980600333334 > <ALOGPS_LOGS> -4.07 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 19.866012815050016 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.874531660915768 > <JCHEM_PKA_STRONGEST_BASIC> 9.070569198400424 > <JCHEM_POLAR_SURFACE_AREA> 60.85 > <JCHEM_REFRACTIVITY> 135.5847 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.05e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R)-1-[(1S,2R,5S,7R,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-3-isopropylazetidin-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 -2.7539 5.1700 -6.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 5.1193 -6.2216 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4629 5.9406 -4.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.6567 -5.9852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7560 2.7855 -4.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 2.7677 -4.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 1.8964 -3.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9800 1.9330 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 0.9428 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 -0.5244 -1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8035 -1.0474 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -1.4322 -0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5980 -1.4835 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 -2.3942 2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -3.8140 1.6576 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0338 -4.5418 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -3.6571 0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7039 -5.0717 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 -5.7229 1.5077 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1441 -6.0511 1.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -4.6903 2.5370 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6817 -5.4098 3.8005 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0297 -4.4482 4.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -6.2539 4.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -7.3940 5.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -5.5205 5.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -2.8649 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4616 -2.8076 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -1.9181 -3.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -0.5183 -2.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1018 0.4444 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 0.0811 -4.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 3.4043 -5.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 3.6297 -5.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 4.6115 -7.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 4.7315 -6.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 6.2028 -7.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 5.5749 -6.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 5.9443 -4.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 5.5545 -4.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 6.9821 -5.1549 H 0 0 0 0 0 0 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-5.6093 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -5.0693 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -6.6550 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -6.3868 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.0525 2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 -6.0882 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 -4.0682 4.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -4.9489 5.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -3.5930 5.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -8.0027 4.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -7.0875 6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -8.0526 5.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -5.1557 6.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -6.1722 5.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -4.6693 4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -3.3758 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 -3.8148 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -2.4313 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -2.3776 -3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.8563 -3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.1021 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 31 30 1 0 10 11 1 6 15 17 1 0 10 9 1 0 10 30 1 0 33 6 1 0 17 18 1 0 19 21 1 0 21 15 1 0 19 18 1 0 8 7 1 0 30 29 1 0 21 22 1 0 29 28 1 0 22 23 1 0 28 27 1 0 15 16 1 6 12 27 1 0 22 24 1 0 6 5 1 0 24 25 1 0 5 4 1 0 24 26 1 0 7 6 1 0 4 33 1 0 30 82 1 1 12 13 1 0 31 32 2 0 27 17 1 0 19 20 1 0 15 14 1 0 4 2 1 0 14 13 1 0 2 1 1 0 10 12 1 0 2 3 1 0 8 9 1 0 33 34 2 0 7 31 1 0 4 42 1 6 5 43 1 0 5 44 1 0 8 46 1 0 8 47 1 0 7 45 1 1 9 48 1 0 9 49 1 0 29 80 1 0 29 81 1 0 28 78 1 0 28 79 1 0 27 77 1 6 14 56 1 0 14 57 1 0 13 54 1 0 13 55 1 0 12 53 1 1 11 50 1 0 11 51 1 0 11 52 1 0 17 61 1 1 21 66 1 1 19 64 1 6 18 62 1 0 18 63 1 0 22 67 1 6 23 68 1 0 23 69 1 0 23 70 1 0 16 58 1 0 16 59 1 0 16 60 1 0 25 71 1 0 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 26 76 1 0 20 65 1 0 2 38 1 6 1 35 1 0 1 36 1 0 1 37 1 0 3 39 1 0 3 40 1 0 3 41 1 0 M END PDB for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+)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 -2.754 5.170 -6.944 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.408 5.119 -6.222 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.463 5.941 -4.935 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.015 3.657 -5.985 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.756 2.785 -4.929 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.509 2.768 -4.178 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.052 1.896 -3.129 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.980 1.933 -1.917 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.556 0.943 -0.824 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.406 -0.524 -1.328 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.804 -1.047 -1.750 0.00 0.00 C+0 HETATM 12 C UNK 0 0.221 -1.432 -0.206 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.598 -1.484 1.106 0.00 0.00 C+0 HETATM 14 C UNK 0 0.022 -2.394 2.182 0.00 0.00 C+0 HETATM 15 C UNK 0 0.301 -3.814 1.658 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.034 -4.542 1.367 0.00 0.00 C+0 HETATM 17 C UNK 0 1.213 -3.657 0.411 0.00 0.00 C+0 HETATM 18 C UNK 0 1.704 -5.072 0.120 0.00 0.00 C+0 HETATM 19 C UNK 0 1.797 -5.723 1.508 0.00 0.00 C+0 HETATM 20 O UNK 0 3.144 -6.051 1.815 0.00 0.00 O+0 HETATM 21 C UNK 0 1.243 -4.690 2.537 0.00 0.00 C+0 HETATM 22 C UNK 0 0.682 -5.410 3.801 0.00 0.00 C+0 HETATM 23 C UNK 0 0.030 -4.448 4.802 0.00 0.00 C+0 HETATM 24 N UNK 0 1.755 -6.254 4.401 0.00 0.00 N+0 HETATM 25 C UNK 0 1.201 -7.394 5.138 0.00 0.00 C+0 HETATM 26 C UNK 0 2.697 -5.521 5.252 0.00 0.00 C+0 HETATM 27 C UNK 0 0.558 -2.865 -0.728 0.00 0.00 C+0 HETATM 28 C UNK 0 1.462 -2.808 -1.970 0.00 0.00 C+0 HETATM 29 C UNK 0 0.882 -1.918 -3.066 0.00 0.00 C+0 HETATM 30 C UNK 0 0.585 -0.518 -2.529 0.00 0.00 C+0 HETATM 31 C UNK 0 0.102 0.444 -3.609 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.121 0.081 -4.764 0.00 0.00 O+0 HETATM 33 C UNK 0 0.234 3.404 -5.112 0.00 0.00 C+0 HETATM 34 O UNK 0 1.419 3.630 -5.166 0.00 0.00 O+0 HETATM 35 H UNK 0 -2.712 4.612 -7.886 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.552 4.731 -6.335 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.033 6.203 -7.178 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.656 5.575 -6.878 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.495 5.944 -4.423 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.210 5.555 -4.234 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.722 6.982 -5.155 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.921 3.135 -6.949 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.074 1.802 -5.284 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.575 3.264 -4.387 0.00 0.00 H+0 HETATM 45 H UNK 0 0.953 2.233 -2.844 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.993 2.946 -1.497 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.013 1.722 -2.220 0.00 0.00 H+0 HETATM 48 H UNK 0 0.398 1.282 -0.399 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.295 0.998 -0.016 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.535 -0.914 -0.947 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.796 -2.108 -2.011 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.196 -0.517 -2.624 0.00 0.00 H+0 HETATM 53 H UNK 0 1.182 -0.967 0.066 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.622 -1.815 0.905 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.679 -0.478 1.534 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.654 -2.413 3.042 0.00 0.00 H+0 HETATM 57 H UNK 0 0.956 -1.935 2.534 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.638 -4.031 0.612 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.651 -4.602 2.269 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.885 -5.566 1.010 0.00 0.00 H+0 HETATM 61 H UNK 0 2.108 -3.087 0.712 0.00 0.00 H+0 HETATM 62 H UNK 0 0.977 -5.609 -0.500 0.00 0.00 H+0 HETATM 63 H UNK 0 2.663 -5.069 -0.409 0.00 0.00 H+0 HETATM 64 H UNK 0 1.220 -6.655 1.508 0.00 0.00 H+0 HETATM 65 H UNK 0 3.109 -6.387 2.736 0.00 0.00 H+0 HETATM 66 H UNK 0 2.077 -4.053 2.866 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.107 -6.088 3.449 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.920 -4.068 4.416 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.212 -4.949 5.745 0.00 0.00 H+0 HETATM 70 H UNK 0 0.676 -3.593 5.026 0.00 0.00 H+0 HETATM 71 H UNK 0 0.564 -8.003 4.486 0.00 0.00 H+0 HETATM 72 H UNK 0 0.614 -7.088 6.010 0.00 0.00 H+0 HETATM 73 H UNK 0 2.006 -8.053 5.483 0.00 0.00 H+0 HETATM 74 H UNK 0 2.237 -5.156 6.177 0.00 0.00 H+0 HETATM 75 H UNK 0 3.533 -6.172 5.530 0.00 0.00 H+0 HETATM 76 H UNK 0 3.137 -4.669 4.724 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.363 -3.376 -1.026 0.00 0.00 H+0 HETATM 78 H UNK 0 1.610 -3.815 -2.376 0.00 0.00 H+0 HETATM 79 H UNK 0 2.454 -2.431 -1.690 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.022 -2.378 -3.484 0.00 0.00 H+0 HETATM 81 H UNK 0 1.600 -1.856 -3.893 0.00 0.00 H+0 HETATM 82 H UNK 0 1.546 -0.102 -2.190 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 4 1 3 38 CONECT 3 2 39 40 41 CONECT 4 5 33 2 42 CONECT 5 6 4 43 44 CONECT 6 33 5 7 CONECT 7 8 6 31 45 CONECT 8 7 9 46 47 CONECT 9 10 8 48 49 CONECT 10 11 9 30 12 CONECT 11 10 50 51 52 CONECT 12 27 13 10 53 CONECT 13 12 14 54 55 CONECT 14 15 13 56 57 CONECT 15 17 21 16 14 CONECT 16 15 58 59 60 CONECT 17 15 18 27 61 CONECT 18 17 19 62 63 CONECT 19 21 18 20 64 CONECT 20 19 65 CONECT 21 19 15 22 66 CONECT 22 21 23 24 67 CONECT 23 22 68 69 70 CONECT 24 22 25 26 CONECT 25 24 71 72 73 CONECT 26 24 74 75 76 CONECT 27 28 12 17 77 CONECT 28 29 27 78 79 CONECT 29 30 28 80 81 CONECT 30 31 10 29 82 CONECT 31 30 32 7 CONECT 32 31 CONECT 33 6 4 34 CONECT 34 33 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 3 CONECT 41 3 CONECT 42 4 CONECT 43 5 CONECT 44 5 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 11 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 13 CONECT 55 13 CONECT 56 14 CONECT 57 14 CONECT 58 16 CONECT 59 16 CONECT 60 16 CONECT 61 17 CONECT 62 18 CONECT 63 18 CONECT 64 19 CONECT 65 20 CONECT 66 21 CONECT 67 22 CONECT 68 23 CONECT 69 23 CONECT 70 23 CONECT 71 25 CONECT 72 25 CONECT 73 25 CONECT 74 26 CONECT 75 26 CONECT 76 26 CONECT 77 27 CONECT 78 28 CONECT 79 28 CONECT 80 29 CONECT 81 29 CONECT 82 30 MASTER 0 0 0 0 0 0 0 0 82 0 172 0 END 3D PDB for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+)SMILES for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+)[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C(=O)[C@@]([H])(N5C(=O)[C@@]([H])(C5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+)InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h16-25,32H,8-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,23-,24+,25-,28+,29-/m0/s1 Structure for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+)3D Structure for NP0029846 ((+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3beta-(30alpha-isopropyl)-la+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C29H48N2O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 472.7140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 472.36649 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R)-1-[(1S,2R,5S,7R,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-3-(propan-2-yl)azetidin-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R)-1-[(1S,2R,5S,7R,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-3-isopropylazetidin-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C(=O)[C@@]([H])(N5C(=O)[C@@]([H])(C5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h16-25,32H,8-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,23-,24+,25-,28+,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CZSDSCGXOOKZPH-NIPGRYHDSA-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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Oxosteroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Oxosteroids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic 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 | 10261791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 15462671 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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