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88 87 88 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 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 00000371F07FFE00000000000000000000000000000162C00000304080000000000000810000001E00100800000D3CE1980632CE83C00600A803A5F25C04820800242000088881AD4CD80E763E84F5BB9779A8E6F61198E9C7BAC9308E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N9-[(3S,10R)-3-[(1R)-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]-N1-[(3R,10S)-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-[(3S,10R)-3-[(1R)-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]-N1-[(3R,10S)-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-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>)-3-[(1<I>R</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]-1-<I>N</I>-[(3<I>R</I>,10<I>S</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-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)-3-[(1R)-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]-1-N-[(3R,10S)-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-oxophenoxazine-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-[(3S,10R)-7,11,14-trimethyl-3-[(1R)-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-[(3R,10S)-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]phenoxazine-1,9-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(3R,10S)-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]-N'-[(3S,10R)-3-[(1R)-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/C60H82N12O18/c1-25(2)46-59(86)88-31(9)42(53(80)63-40(29(7)73)57(84)71-21-15-17-34(71)55(82)67(11)23-36(75)69(46)13)65-51(78)33-20-19-27(5)49-44(33)62-45-38(39(61)48(77)28(6)50(45)90-49)52(79)66-43-32(10)89-60(87)47(26(3)4)70(14)37(76)24-68(12)56(83)35-18-16-22-72(35)58(85)41(30(8)74)64-54(43)81/h19-20,25-26,29-32,34-35,40-43,46-47,73-74H,15-18,21-24,61H2,1-14H3,(H,63,80)(H,64,81)(H,65,78)(H,66,79)/t29-,30+,31?,32?,34?,35?,40+,41-,42?,43?,46-,47+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VEYVVHQESYFSJE-MTXYSXMVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1258.58700381 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C60H82N12O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1259.4 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)O)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)N2CCCC2C(=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)NC6C(OC(=O)[C@@H](N(C(=O)CN(C(=O)C7CCCN7C(=O)[C@H](NC6=O)[C@H](C)O)C)C)C(C)C)C)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 396 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1258.58700381 90 12 6 6 0 0 0 0 1 -1