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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 6.3181 3.0812 7.3327 9.1584 0.2862 4.9338 4.0678 7.1837 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 3.1854 0.5357 5.6793 5.6793 4.8132 3.9472 6.6255 6.6255 3.0372 4.8132 7.2091 4.8293 3.9472 5.6793 3.0292 3.9313 2.1104 7.4355 3.0449 1.1625 2.0938 1.1541 8.3484 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 6.1838 7.5998 8.531 2.3252 4.0572 8.531 1.4037 9.4748 9.4748 5.7692 5.5526 4.6833 6.3745 7.1629 5.2118 4.4147 7.67 7.67 5.0473 5.4384 6.2993 5.6793 5.0593 3.534 4.3322 2.5186 1.7204 3.6649 3.0497 2.4249 6.7338 0.9579 0.5508 2.0961 8.0008 8.7936 9.7244 4.0743 6.5392 5.4708 3.7149 6.7171 5.8676 5.6505 5.4708 3.6692 6.8675 8.5238 2.6414 1.7919 2.009 4.3609 4.5976 3.7534 2.2335 7.2155 10.0105 10.0105 0 0.5333 9.0528 4.9745 4.2182 5.604 4.7874 0.6658 12.0425 8.5425 11.9489 8.0425 8.0642 8.0079 11.0666 7.9648 8.0183 12.0771 9.515 2.7182 3.7182 2.2182 2.7182 4.0229 2.4134 2.2113 4.2182 3.2182 1.1767 3.7182 4.7182 1.1697 0.6489 2.7754 4.6093 3.2113 2.2475 0.62 1.1625 4.201 10.5425 10.5425 11.0425 9.5425 11.0771 11.0771 9.5425 9.0425 9.0078 10.5633 10.5633 9.0078 9.5217 11.9373 9.5217 11.1202 12.5871 12.567 8.9647 9.0183 10.585 9.5 1.8729 1.7988 3.1432 1.8465 2.1042 4.6931 4.6931 2.8034 3.6329 0.5963 1.2922 4.7182 5.3382 4.7182 0.1729 0.176 3.2421 3.2574 3.2065 3.8313 3.2161 5.4345 2.8327 2.1461 0 3.6876 3.7695 4.5342 11.3925 10.1232 11.3525 11.3799 12.2535 12.4706 11.6211 12.3525 8.0676 12.4822 11.7402 13.1204 12.9032 12.0537 12.0265 12.8708 13.1075 7.9495 7.6917 10.897 9.1879 9.2029 10.135 7.6486 6 5 5 6 6 5 5 5 5 5 5 6 8 8 8 8 8 8 17 18 19 20 21 23 38 39 40 41 42 43 47 47 52 53 56 58 60 28 61 62 1 33 88 89 6 7 15 8 52 53 56 58 59 59 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000000000000000000000000000001800000003060C1820000000060C10000001E00100800000F7CE198063206834002008802A1521002820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AF8000010000180000C00006100030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;(8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O9.C21H28O5/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;1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t12-,13-,14+,17+,21-,22+;14-,15-,18+,19-,20-,21-/m10/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XZLABPXWDQVIKE-DWQFTNQXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 820.34185434 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H52N2O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 820.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C.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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C.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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 294 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 820.34185434 59 12 12 0 0 0 0 0 2 -1