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-9.0737 -11.3547 -12.6271 10.0002 12.0654 -6.5967 12.3542 11.9592 11.1764 8 8 8 8 6 5 6 5 6 6 6 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 11 11 12 13 14 15 18 19 22 23 29 37 46 47 47 48 48 50 50 52 52 53 55 57 58 61 62 63 64 66 67 72 12 37 13 39 74 75 80 81 3 4 28 39 50 53 55 54 56 57 62 58 61 54 56 64 63 66 67 68 69 68 69 73 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000000000000000000000000000001624489103460C100000000004891D400001E00080800000C7CE19E063E8E92080600AA0334F74C00020C0435B20018D8013E78C80D7732C6B51A967920A5C015CBF9879AF8FF8EE000010800180000C000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3'-hydroxy-6'-[2-[1-[(1R)-1-[(4S)-4-hydroxy-4-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxy-12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]butyl]heptyl]triazol-4-yl]ethyl]spiro[isobenzofuran-3,9'-xanthene]-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3'-hydroxy-6'-[2-[1-[(1S,5R)-1-hydroxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxy-12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-2-oxolanyl]-2-oxolanyl]undecan-5-yl]-4-triazolyl]ethyl]-1-spiro[isobenzofuran-3,9'-xanthene]one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3&apos;-hydroxy-6&apos;-[2-[1-[(1<I>S</I>,5<I>R</I>)-1-hydroxy-1-[(2<I>R</I>,5<I>S</I>)-5-[(2<I>R</I>,5<I>S</I>)-5-[(1<I>R</I>)-1-hydroxy-12-[(2<I>S</I>)-2-methyl-5-oxo-2<I>H</I>-furan-4-yl]dodecyl]oxolan-2-yl]oxolan-2-yl]undecan-5-yl]triazol-4-yl]ethyl]spiro[2-benzofuran-3,9&apos;-xanthene]-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3'-hydroxy-6'-[2-[1-[(1S,5R)-1-hydroxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxy-12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]oxolan-2-yl]oxolan-2-yl]undecan-5-yl]triazol-4-yl]ethyl]spiro[2-benzofuran-3,9'-xanthene]-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3'-[2-[1-[(1S,5R)-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-12-[(2S)-2-methyl-5-oxidanylidene-2H-furan-4-yl]-1-oxidanyl-dodecyl]oxolan-2-yl]oxolan-2-yl]-1-oxidanyl-undecan-5-yl]-1,2,3-triazol-4-yl]ethyl]-6'-oxidanyl-spiro[2-benzofuran-3,9'-xanthene]-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3'-hydroxy-6'-[2-[1-[(1R)-1-[(4S)-4-hydroxy-4-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxy-12-[(2S)-5-keto-2-methyl-2H-furan-4-yl]dodecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]butyl]heptyl]triazol-4-yl]ethyl]spiro[phthalan-3,9'-xanthene]-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C60H79N3O10/c1-3-4-5-14-20-44(63-39-43(61-62-63)28-26-41-27-30-48-56(37-41)72-57-38-45(64)29-31-49(57)60(48)47-23-17-16-22-46(47)59(68)73-60)21-18-25-51(66)53-33-35-55(71-53)54-34-32-52(70-54)50(65)24-15-12-10-8-6-7-9-11-13-19-42-36-40(2)69-58(42)67/h16-17,22-23,27,29-31,36-40,44,50-55,64-66H,3-15,18-21,24-26,28,32-35H2,1-2H3/t40-,44+,50+,51-,52-,53+,54+,55-,60?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RSZNCXDOWDWXNA-HQKVTFRRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 13.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1001.57654573 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C60H79N3O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1002.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCC3=CC(OC3=O)C)O)O)N4C=C(N=N4)CCC5=CC6=C(C=C5)C7(C8=C(O6)C=C(C=C8)O)C9=CC=CC=C9C(=O)O7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC[C@H](CCC[C@@H]([C@H]1CC[C@H](O1)[C@H]2CC[C@H](O2)[C@@H](CCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)N4C=C(N=N4)CCC5=CC6=C(C=C5)C7(C8=C(O6)C=C(C=C8)O)C9=CC=CC=C9C(=O)O7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1001.57654573 73 9 8 1 0 0 0 0 1 -1