54715436 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 17 17 8 8 8 8 8 7 7 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 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 18 19 19 19 21 22 22 23 23 23 18 18 12 20 13 36 17 38 20 21 11 21 31 22 42 43 11 13 14 24 12 25 18 19 15 26 17 20 16 27 28 17 29 30 32 33 34 35 22 23 37 39 40 41 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 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 10 11 13 14 24 1 1 11 8 10 12 25 1 1 12 3 11 18 19 1 1 13 4 10 15 26 1 1 22 9 21 23 37 3 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 7.0321 7.0321 5.5321 2.9176 2.9176 4.666 6.3981 4.666 6.3981 3.8 4.666 5.5321 2.9061 3.8 2 2 2.9061 6.5321 6.0321 4.666 5.5321 5.5321 4.666 3.8066 5.203 2.3721 1.7909 1.3891 1.3891 1.7909 4.1291 7.1521 6.569 6.3421 5.4951 2.3843 5.5321 2.3843 4.976 4.1291 4.356 6.3981 6.935 -1.5006 0.2314 -1.6346 0.9 -3.1692 -3.1346 0.8654 0.8654 2.8654 -0.6346 -0.1346 -0.6346 -0.0999 -1.6346 -0.6138 -1.6554 -2.1693 -0.6346 0.2314 -2.1346 1.3654 2.3654 2.8654 0.2154 0.1754 0.2152 -0.0301 -0.7199 -1.5493 -2.2391 1.1754 -0.6346 -0.0786 0.7684 0.5414 1.2162 2.9854 -3.4854 3.4023 3.1754 2.3285 3.4854 2.5554 5 6 6 5 3 10 11 12 13 22 24 8 19 4 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 553 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800060000000000000000000000000000000000244000000000000000800000001E02100800000D7FE180C6020802C00600880201D0180000000020200000088188034802541201A00017500006D600982103FECCF0CE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]-2-aminopropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(3<I>S</I>,4<I>S</I>,4<I>a</I><I>S</I>,5<I>R</I>)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4<I>a</I>,5,6,7-tetrahydro-4<I>H</I>-isochromen-4-yl]-2-aminopropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,4S,4aS,5R)-3-[bis(chloranyl)methyl]-3-methyl-5,8-bis(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-azanyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-1-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-8-6(19)3-4-7(20)9(8)12(22)23-14(10,2)13(15)16/h5-6,8,10,13,19-20H,3-4,17H2,1-2H3,(H,18,21)/t5?,6-,8+,10+,14+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GYTZHYRLVJRLBV-MNRSTLFMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.0749271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H20Cl2N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)NC1C2C(CCC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)N[C@H]1[C@H]2[C@@H](CCC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 122 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.0749271 23 5 4 1 0 0 0 0 1 -1