11756830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 16 16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 34 34 35 35 34 75 35 76 21 22 23 32 33 13 22 46 15 21 47 16 32 48 23 28 69 31 33 70 14 21 36 18 37 38 17 23 39 19 22 40 20 41 42 24 25 43 26 27 44 29 30 45 49 50 51 52 53 54 55 56 57 58 59 60 33 34 61 62 63 64 65 66 67 32 35 68 71 72 73 74 1 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 8 21 14 36 2 1 15 9 17 23 39 1 1 16 10 19 22 40 1 1 28 11 33 34 61 1 1 31 12 32 35 68 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 9.9172 10.4499 4.0198 4.4382 7.6764 8.3534 10.3547 4.6814 5.555 6.9685 8.3821 9.2557 4.5768 3.5823 6.4685 5.9904 6.2606 2.9945 5.5836 5.3096 4.8858 5.1814 7.4685 2 3.4013 6.1714 4.5891 9.0512 5.1016 4.5664 8.7557 7.9467 9.3602 9.9172 9.4988 4.1384 3.7532 3.025 5.9161 6.2718 6.8802 6.3469 3.6111 5.2192 5.7703 4.0917 5.1906 6.9685 2.0648 1.3834 1.9352 2.8349 3.6534 3.9677 5.6698 6.5358 6.673 4.5243 3.9725 4.6539 9.1482 5.7081 4.9727 4.4952 4.1516 4.1057 4.9813 9.368 8.7465 9.8453 10.1293 10.5278 9.0103 9.7899 10.4542 10.9106 2.3534 -2.3183 1.3534 -2.6274 2.9814 -3.4596 0.0069 -1.0922 1.5965 -2.7539 1.5965 -1.0922 -0.0977 0.0069 2.0033 -2.546 2.9814 -0.8022 -3.4596 3.2904 0.8534 -1.9582 2.0033 -0.6976 -1.7157 -4.2686 -3.5641 0.8534 4.2686 2.6213 -1.9582 -2.546 -0.0977 1.3534 -2.6274 -0.5361 0.6028 0.2786 2.2847 -3.0984 3.003 3.5954 -0.867 -2.958 3.7053 -1.2838 2.0981 -3.3739 -0.081 -0.6328 -1.3142 -1.9679 -2.2821 -1.4635 -4.633 -4.7702 -3.9042 -2.9475 -3.6289 -4.1807 1.4658 4.3975 4.875 4.1397 3.082 2.2064 2.1605 -1.8612 2.0981 -1.2838 0.7708 1.461 -3.0091 -3.1748 2.6634 -2.7332 6 5 5 6 6 13 15 16 28 31 14 17 19 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 777 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB800600000000000000000000000000000000000000000000000000000000000001E04100000000D28C5C004820002C000040800011010000000000000000000818800000040120080201400000016008000001800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6R,9S,12S,15S)-3,6-diisobutyl-9-isopropyl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6S,9S,12R,15S)-3,6-bis(mercaptomethyl)-9,12-bis(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>,6<I>R</I>,9<I>S</I>,12<I>S</I>,15<I>S</I>)-3,6-bis(2-methylpropyl)-9-propan-2-yl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6R,9S,12S,15S)-3,6-bis(2-methylpropyl)-9-propan-2-yl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6R,9S,12S,15S)-3,6-bis(2-methylpropyl)-9-propan-2-yl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6R,9S,12S,15S)-3,6-diisobutyl-9-isopropyl-12,15-bis(mercaptomethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H41N5O5S2/c1-11(2)7-14-20(30)26-16(9-34)21(31)27-17(10-35)22(32)28-18(13(5)6)23(33)25-15(8-12(3)4)19(29)24-14/h11-18,34-35H,7-10H2,1-6H3,(H,24,29)(H,25,33)(H,26,30)(H,27,31)(H,28,32)/t14-,15+,16+,17+,18-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JTNRCVHQMZJWQO-TZNCUMHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.25491177 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H41N5O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)CS)CS SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)C(C)C)CS)CS Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.25491177 35 5 5 0 0 0 0 0 1 -1