54720709 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 11 8 8 8 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 28 28 29 30 30 31 31 31 32 32 32 33 35 35 36 17 44 18 45 20 46 22 23 54 26 55 25 33 60 34 61 62 63 64 19 31 32 34 58 59 17 18 19 37 17 20 21 38 39 22 23 25 40 24 28 22 26 27 29 30 27 29 34 41 42 43 33 35 47 48 49 50 51 52 53 36 36 56 57 1 1 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 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 15 17 19 18 37 2 1 16 17 21 20 38 2 1 17 2 16 15 39 2 1 18 3 15 22 23 1 1 19 13 15 25 40 1 1 20 4 16 24 28 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 0 7.4922 6.6262 9.7422 7.4922 5.4011 9.2406 3.9621 11.0779 3.966 7.5637 7.5637 5.7438 3.0942 6.6262 8.3583 7.4922 6.6262 5.7323 9.2522 8.3583 7.4922 5.7323 10.1583 4.8262 9.2522 4.8262 8.7422 10.1583 11.0894 4.8836 6.6156 11.0894 3.9621 12.0332 12.0332 6.6328 9.0976 8.0292 6.2733 9.2755 8.426 8.2089 8.0292 6.2276 9.426 11.0823 5.1998 4.3503 4.5674 6.9194 7.1561 6.3118 4.7919 9.7739 12.5689 12.5689 2.5584 3.0918 11.6112 8.1006 7.0268 8.1006 7.0268 5.0384 4.3939 0.8939 4.3003 0.3939 0.4156 0.3593 3.418 0.3162 0.3697 7.5185 10.0769 4.4284 1.8664 2.8939 2.8939 3.3939 1.8939 3.4285 3.4285 1.8939 1.3939 1.3592 2.9147 2.9147 1.3592 1.873 4.2887 1.873 3.4716 4.9384 4.9184 1.3161 1.3697 2.9364 1.8514 3.7438 2.4745 3.7039 3.7312 4.6049 4.822 3.9725 4.7039 0.4189 4.8336 4.0916 5.4718 5.2546 4.4051 4.3779 5.2222 5.4589 0.3009 0.0431 3.2484 1.5393 1.5543 2.4864 0 7.8285 7.8285 10.3869 10.3869 5 5 5 5 5 6 8 8 8 8 8 8 15 16 17 18 19 20 24 24 29 30 33 35 37 38 2 3 13 4 29 30 33 35 36 36 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C20000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE198063206834002008802A1521002820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,6,10,11,12<I>a</I>-hexahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;dihydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.Na.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);;2*1H2/q;+1;;/t12-,13-,14+,17+,21-,22+;;;/m1.../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CNTUZPNPDDSCNM-QLIALXNNSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.15907900 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H28N2NaO11+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1([C@H]2[C@@H]([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)O.O.O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 204 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.15907900 36 6 6 0 0 0 0 0 4 -1