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107 5 26 66 61 27 64 71 79 81 80 85 83 86 84 87 86 88 88 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 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371F07FFE00000000000000000000000000000162C00000304080000000000000810000001E00100800000D3CE1980632CE83C00600A803A5F25C04820800242000088881AD4CD80E763E84F5BB9779A8E6F61198E9C7BAC9308E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N1-[(3S,6R,7S,10R,16S)-3,10-diisopropyl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N9-[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-10-isopropyl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-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-[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-N1-[(3S,6R,7S,10R,16S)-7,11,14-trimethyl-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]phenoxazine-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>R</I>,6<I>S</I>,7<I>R</I>,10<I>S</I>,16<I>R</I>)-3-[(1<I>S</I>)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-1-<I>N</I>-[(3<I>S</I>,6<I>R</I>,7<I>S</I>,10<I>R</I>,16<I>S</I>)-7,11,14-trimethyl-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]phenoxazine-1,9-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-N-[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-1-N-[(3S,6R,7S,10R,16S)-7,11,14-trimethyl-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]phenoxazine-1,9-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-4,6-dimethyl-3-oxidanylidene-N9-[(3R,6S,7R,10S,16R)-7,11,14-trimethyl-3-[(1S)-1-oxidanylethyl]-2,5,9,12,15-pentakis(oxidanylidene)-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3S,6R,7S,10R,16S)-7,11,14-trimethyl-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]phenoxazine-1,9-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(3S,6R,7S,10R,16S)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N'-[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-10-isopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-3-keto-4,6-dimethyl-phenoxazine-1,9-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C61H84N12O17/c1-26(2)41-58(84)72-22-16-18-35(72)56(82)68(12)24-37(75)71(15)48(28(5)6)61(87)89-33(11)44(54(80)64-41)67-53(79)39-40(62)49(77)30(8)51-46(39)63-45-34(21-20-29(7)50(45)90-51)52(78)66-43-32(10)88-60(86)47(27(3)4)70(14)38(76)25-69(13)57(83)36-19-17-23-73(36)59(85)42(31(9)74)65-55(43)81/h20-21,26-28,31-33,35-36,41-44,47-48,74H,16-19,22-25,62H2,1-15H3,(H,64,80)(H,65,81)(H,66,78)(H,67,79)/t31-,32+,33-,35-,36+,41-,42+,43-,44+,47-,48+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VOAMZLQGCCAOOO-ZRYCIFJMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1256.60773926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C61H84N12O17 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1257.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)O)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@@H](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@H](C)O)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@@H]6[C@@H](OC(=O)[C@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 376 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1256.60773926 90 11 11 0 0 0 0 0 1 -1