70445719 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 77 78 79 80 81 8 8 8 8 8 8 8 8 8 8 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 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 2 2 3 4 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 29 29 29 30 30 31 31 31 32 32 32 33 35 35 36 37 37 37 37 38 38 38 39 39 39 40 40 41 41 43 43 18 52 20 53 22 23 61 26 62 25 33 67 34 42 81 42 19 31 32 34 65 66 40 43 41 77 78 17 18 19 44 17 20 21 45 46 47 22 23 25 48 24 29 22 26 27 28 30 27 28 34 33 49 50 51 35 54 55 56 57 58 59 60 36 36 63 64 38 39 68 69 40 70 71 41 72 73 42 74 75 76 79 80 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 17 19 18 44 2 1 16 17 21 20 45 2 1 18 1 15 22 23 1 1 19 11 15 25 48 1 1 20 2 16 24 29 1 1 40 13 38 42 74 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 77 78 79 80 81 4.0678 7.1837 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 6.7741 5.9081 3.1854 0.5357 4.1761 3.31 4.0678 5.7998 4.9338 4.0678 3.1738 6.6938 5.7998 4.9338 3.1738 7.5998 2.2678 6.6938 2.2678 7.5998 6.1838 8.531 2.3252 4.0572 8.531 1.4037 9.4748 9.4748 4.1761 5.0421 4.1761 5.0421 3.31 5.9081 3.31 4.0743 5.7933 4.5353 5.3323 3.7149 5.6505 5.8676 6.7171 3.6693 6.8675 8.5238 2.009 1.7919 2.6414 3.7534 4.5976 4.3609 2.2334 7.2155 10.0105 10.0105 0 0.5333 9.0528 3.964 3.5655 5.2541 5.6527 4.3881 4.7866 4.5052 3.098 2.6994 2.7731 3.847 2.7731 3.31 7.3111 4.5779 1.1715 5.0779 5.0561 5.1125 2.0537 5.1556 5.102 11.8191 13.3191 1.0433 3.6054 12.3191 7.8191 2.5779 2.5779 2.0779 3.5779 2.0432 2.0432 3.5779 4.0779 4.1126 2.5571 2.5571 4.1126 3.5987 3.5987 1.183 2.0002 0.5333 0.5533 4.1556 4.102 2.5354 3.6204 10.3191 10.8191 9.3191 11.8191 8.8191 12.3191 11.8191 1.7279 1.7279 1.6029 1.6029 1.7405 1.4992 0.6497 0.8669 5.0528 0.6382 1.3802 1.0666 0.2171 0 0.0129 0.2496 1.0938 5.1708 5.4287 2.2233 3.9324 3.9174 2.9854 5.4718 10.9017 10.2115 10.2365 10.9268 8.7365 9.4268 11.5091 9.4018 8.7115 7.5091 7.5091 12.1291 11.1991 12.1291 6 6 6 6 5 8 8 8 8 8 8 6 15 16 18 19 20 24 24 28 30 33 35 40 44 45 1 11 2 28 30 33 35 36 36 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBC00000000000000000000000000000000000000306081000000000000810000001E00100800000D6CC19804320E83400200A802A1D31C02820000202000088881CE08C80B273E8A913284700027F011099907FEFEF7AE8000010000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2S)-6-amino-2-(methyleneamino)hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2S)-6-amino-2-(methyleneamino)hexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>S</I>,5<I>a</I><I>S</I>,6<I>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,6,10,11,12<I>a</I>-pentahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;(2<I>S</I>)-6-amino-2-(methylideneamino)hexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2S)-6-amino-2-(methylideneamino)hexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2S)-6-azanyl-2-(methylideneamino)hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2S)-6-amino-2-(methyleneamino)hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O8.C7H14N2O2/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-9-6(7(10)11)4-2-3-5-8/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);6H,1-5,8H2,(H,10,11)/t9-,10-,15-,21+,22-;6-/m00/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PIRBUWOUWFNQTB-VQUJHSFQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.25879342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H38N4O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C=NC(CCCCN)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C=N[C@@H](CCCCN)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 257 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.25879342 43 6 6 0 0 0 0 0 2 -1