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65 66 63 64 77 79 78 84 80 81 83 83 85 86 86 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C00000304080000000000000810000001E00100000000D3CE1980602CE83C00400A80385F05C04820800242000008881AD4CD80E663E84F4BB9739A8E6F61198E947BAC9F08EE8000340001A1000D000068000342000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N9-[(3S,10R,16S)-3,10-diisopropyl-7,14-dimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3S,10S,16S)-3,10-diisopropyl-7,14-dimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6,7,8-tetramethyl-3-oxo-phenoxazine-1,9-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N9-[(3S,10R,16S)-7,14-dimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3S,10S,16S)-7,14-dimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6,7,8-tetramethyl-3-oxophenoxazine-1,9-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-<I>N</I>-[(3<I>S</I>,10<I>R</I>,16<I>S</I>)-7,14-dimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-<I>N</I>-[(3<I>S</I>,10<I>S</I>,16<I>S</I>)-7,14-dimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6,7,8-tetramethyl-3-oxophenoxazine-1,9-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-N-[(3S,10R,16S)-7,14-dimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3S,10S,16S)-7,14-dimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6,7,8-tetramethyl-3-oxophenoxazine-1,9-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N9-[(3S,10R,16S)-7,14-dimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3S,10S,16S)-7,14-dimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6,7,8-tetramethyl-3-oxidanylidene-phenoxazine-1,9-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(3S,10S,16S)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,14-dimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N'-[(3S,10R,16S)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,14-dimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-3-keto-4,6,7,8-tetramethyl-phenoxazine-1,9-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C62H86N12O16/c1-25(2)42-59(84)73-21-17-19-35(73)57(82)71(15)23-37(75)64-44(27(5)6)61(86)88-33(13)46(55(80)67-42)69-53(78)39-30(10)29(9)31(11)51-48(39)66-49-40(41(63)50(77)32(12)52(49)90-51)54(79)70-47-34(14)89-62(87)45(28(7)8)65-38(76)24-72(16)58(83)36-20-18-22-74(36)60(85)43(26(3)4)68-56(47)81/h25-28,33-36,42-47H,17-24,63H2,1-16H3,(H,64,75)(H,65,76)(H,67,80)(H,68,81)(H,69,78)(H,70,79)/t33?,34?,35-,36-,42-,43-,44+,45-,46?,47?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RHTFGUZJRNAREI-HMXJKSOCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1254.62847470 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C62H86N12O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1255.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)NC(C(=O)O1)C(C)C)C)C(C)C)NC(=O)C3=C4C(=C(C(=C3C)C)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(NC(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C(C)C)C)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N[C@@H](C(=O)O1)C(C)C)C)C(C)C)NC(=O)C3=C4C(=C(C(=C3C)C)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)[C@@H](NC(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@@H](NC6=O)C(C)C)C)C(C)C)C)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 373 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1254.62847470 90 10 6 4 0 0 0 0 1 -1