70634939 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 20 17 17 8 8 8 8 8 8 8 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 3 2 3 4 4 5 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 21 21 21 22 23 24 24 25 26 27 28 29 29 29 30 30 30 31 33 33 34 35 35 35 36 36 36 64 65 15 44 20 22 51 26 52 23 31 57 32 18 29 30 28 35 36 32 55 56 15 16 18 37 20 22 17 38 39 19 21 40 23 41 20 26 24 42 43 25 25 27 28 32 27 31 33 45 46 47 48 49 50 34 34 53 54 58 59 60 61 62 63 1 1 1 1 2 1 1 1 1 2 1 1 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 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 14 15 16 18 37 1 1 15 4 14 20 22 1 1 17 16 19 21 40 1 1 18 11 14 23 41 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 0 7.0637 7.0637 6.6262 7.4922 5.4011 9.2406 3.9621 11.0779 3.966 5.7438 11.0779 3.0942 6.6262 6.6262 7.4922 8.3583 5.7323 8.3583 7.4922 9.2522 5.7323 4.8262 10.1583 4.8262 9.2522 10.1583 11.0894 4.8836 6.6156 11.0894 3.9621 12.0332 12.0332 11.938 10.2061 6.6328 7.0937 7.8908 8.3517 5.1983 8.8476 9.6458 6.2277 4.5674 4.3503 5.1998 6.3118 7.1561 6.9194 4.7918 9.7739 12.5689 12.5689 2.5584 3.0918 11.6112 11.6219 12.4714 12.2542 9.9023 9.6656 10.5099 8.0637 8.0637 5.06 0 2.5584 9.7378 10.2378 10.2161 10.2724 7.2137 10.3155 10.262 6.2032 6.1601 8.7653 7.7378 8.7378 7.2378 7.7378 7.2032 8.7378 9.2378 7.2032 9.2725 7.717 7.717 8.7586 9.2725 8.7586 7.1601 5.6932 5.7133 9.3155 9.262 7.6953 8.7803 5.6502 5.6702 6.8878 6.7629 6.7629 6.8878 6.888 6.7334 6.7241 10.2128 6.2265 5.377 5.1599 5.1728 5.4095 6.2538 10.3308 10.5886 7.3832 9.0924 9.0774 8.1453 10.6317 5.1168 5.334 6.1835 6.2107 5.3664 5.1297 0 2.5584 6 6 6 6 8 8 8 8 8 8 14 15 17 18 24 24 27 28 31 33 37 4 40 11 27 28 31 33 34 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 971 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800060008000000000000000000000000000000306081000000000000810000001E00100800000D6CC1980432C6834002008802A5525002820000212200088801CE6CC809273ECA90B384700867E01149D907BECEF0AE80400140001A0000C080068000340000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27N3O7.Ca.2ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;;;/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);;2*1H/t9-,11-,17-,23-;;;/m0.../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GBDDHTIJBZPCEC-ZMKIAWMISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.1008465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H29CaCl2N3O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.Cl.Cl.[Ca] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.Cl.Cl.[Ca] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.1008465 36 4 4 0 0 0 0 0 4 -1