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10.7989 12.173 12.97 15.2251 14.5067 15.406 15.5771 10.5112 3.5499 12.8815 13.1084 12.2615 12.0102 12.1247 11.2554 2.4089 2.8915 12.6699 2.9059 2.4146 4.5165 3.7287 14.6418 15.398 14.9543 13.4982 14.2606 14.6937 4.7976 4.8854 9.7321 7.1721 6.5825 5.9336 7.6779 7.9451 7.11 6.938 6.2226 1.7626 1.6748 4.8054 2.9494 2.1327 1.8138 3.3716 11.9592 6.5879 3.0282 4.247 3.5624 4.1104 13.1743 4.5119 5.1964 4.6486 3.2293 4.0461 4.3649 2.47 1.7854 2.3333 12.6273 13.5039 13.4859 10.2457 11.1217 11.0834 7.0712 6.7641 3.2285 4.9016 4.2734 3.6604 2.4493 0.323 -0.7749 -2.3025 -0.1232 -4.1342 -0.7638 -3.1736 -4.6095 -5.8557 -1.4021 -5.7651 5.4192 3.6604 5.1604 0.3348 1.7626 1.1539 -0.7993 -2.0822 -2.6517 -3.9139 -1.8055 -4.3639 4.7103 5.6842 4.4533 4.2085 6.5512 4.1945 5.1604 5.6604 4.1604 5.1322 2.7285 3.6604 5.2353 4.3275 4.1604 1.7626 1.7626 2.6604 -0.4709 5.6604 3.3373 -0.1559 1.2626 0.8382 1.1408 1.5106 0.7985 -1.3867 0.2246 0.1947 -2.1924 0.1776 1.1935 0.6527 -0.498 -1.4242 -2.4127 -2.8879 -3.2184 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0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3120 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000580162C00000304080000000000000810000001E00100000000DBCE1980632CE83C00400A803A5F25C04820800242000088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BEC8308E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N9-(4,8,9,13,17,17-hexamethyl-3,6,11,15,18-pentaoxo-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-yl)-N1-(10-isopropyl-3,3,7,11,14-pentamethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[15.3.0]icosan-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-(4,8,9,13,17,17-hexamethyl-3,6,11,15,18-pentaoxo-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-yl)-4,6-dimethyl-3-oxo-N1-(3,3,7,11,14-pentamethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[15.3.0]eicosan-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>-(4,8,9,13,17,17-hexamethyl-3,6,11,15,18-pentaoxo-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.0<SUP>7,10</SUP>]docosan-14-yl)-4,6-dimethyl-3-oxo-1-<I>N</I>-(3,3,7,11,14-pentamethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[15.3.0]icosan-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-(4,8,9,13,17,17-hexamethyl-3,6,11,15,18-pentaoxo-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-yl)-4,6-dimethyl-3-oxo-1-N-(3,3,7,11,14-pentamethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[15.3.0]icosan-6-yl)phenoxazine-1,9-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N9-[4,8,9,13,17,17-hexamethyl-3,6,11,15,18-pentakis(oxidanylidene)-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-yl]-4,6-dimethyl-3-oxidanylidene-N1-[3,3,7,11,14-pentamethyl-2,5,9,12,15-pentakis(oxidanylidene)-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[15.3.0]icosan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-(10-isopropyl-2,5,9,12,15-pentaketo-3,3,7,11,14-pentamethyl-8-oxa-1,4,11,14-tetrazabicyclo[15.3.0]eicosan-6-yl)-3-keto-4,6-dimethyl-N'-(3,6,11,15,18-pentaketo-4,8,9,13,17,17-hexamethyl-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-yl)phenoxazine-1,9-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C62H84N12O16/c1-28(2)48-57(84)88-34(8)45(56(83)68-62(11,12)60(87)72-22-16-18-35(72)24-38(75)69(13)26-40(77)71(48)15)66-54(81)42-43(63)50(79)31(5)52-47(42)64-46-37(21-20-29(3)51(46)90-52)53(80)65-44-33(7)89-58(85)49-30(4)32(6)74(49)41(78)27-70(14)39(76)25-36-19-17-23-73(36)59(86)61(9,10)67-55(44)82/h20-21,28,30,32-36,44-45,48-49H,16-19,22-27,63H2,1-15H3,(H,65,80)(H,66,81)(H,67,82)(H,68,83) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UZWYWPMRYSEKMH-UHFFFAOYSA-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 1252.61282464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C62H84N12O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1253.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(N2C1C(=O)OC(C(C(=O)NC(C(=O)N3CCCC3CC(=O)N(CC2=O)C)(C)C)NC(=O)C4=C5C(=C(C=C4)C)OC6=C(C(=O)C(=C(C6=N5)C(=O)NC7C(OC(=O)C(N(C(=O)CN(C(=O)CC8CCCN8C(=O)C(NC7=O)(C)C)C)C)C(C)C)C)N)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(N2C1C(=O)OC(C(C(=O)NC(C(=O)N3CCCC3CC(=O)N(CC2=O)C)(C)C)NC(=O)C4=C5C(=C(C=C4)C)OC6=C(C(=O)C(=C(C6=N5)C(=O)NC7C(OC(=O)C(N(C(=O)CN(C(=O)CC8CCCN8C(=O)C(NC7=O)(C)C)C)C)C(C)C)C)N)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 356 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1252.61282464 90 10 0 10 0 0 0 0 1 -1