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11.9332 7.3555 7.2717 8.1445 14.886 11.2399 12.086 11.8558 8.7216 11.087 11.3482 10.58 9.7177 9.8763 12.8641 13.9939 14.8562 14.6975 12.5251 12.1486 11.3568 -3.4873 -1.3676 -0.5756 -0.2132 -1.2425 -1.5364 4.3702 2.7708 0.4875 2.8882 -4.9134 3.0042 3.8089 2.1995 4.4335 3.0042 3.8702 2.1382 3.8702 2.1382 3.5042 2.5042 3.0042 -1.9363 -1.2878 2.0042 -2.9198 -0.5266 3.8702 -3.1007 4.0042 2.5042 0.1219 0.9627 3.5042 -1.6012 -2.5332 0.4349 1.1054 -0.4468 -0.675 1.9974 0.2738 3.8702 4.7363 0.9558 -4.0786 -2.9626 1.7538 1.4404 -1.3113 0.4591 -2.3951 3.8661 -4.4841 2.3436 4.047 -0.969 3.2858 -5.0516 4.9892 4.0823 4.4808 1.5276 1.9261 4.4808 4.0823 1.9261 1.5276 4.3983 2.7922 2.3936 -1.3265 -1.8777 -3.5261 0.0633 3.8702 -3.5454 -0.4879 -1.0171 -1.3935 -2.1854 -2.2671 0.8976 0.1712 -0.3974 -1.0648 4.4902 3.8702 3.2502 4.4263 5.2732 5.0463 -3.9489 -4.6849 -4.2083 5.0516 -1.9276 -3.5806 1.2818 2.1559 2.2258 0.9802 -0.833 -1.7058 -1.7896 0.1889 -0.079 0.1512 0.9972 -2.7271 3.3509 2.1022 -0.4585 -0.6171 -1.4794 3.3979 -5.5621 -5.4034 -4.5411 4.7815 5.5734 5.1969 3 3 8 8 3 3 3 8 3 8 3 8 3 3 8 24 25 26 26 27 28 30 32 33 34 37 38 39 41 42 36 2 32 34 1 40 47 42 4 38 6 46 49 51 46 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1870 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 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 00000371F07FBC000000000000000000000000000001220000003C4080000000000040010000001E00100800000D1CE19806030E83C00600A803A5F25C02820800242000088801EC08D89C373686F53FA67960A5F4178CB9C7F8FFFEEEE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9Z,19Z,21Z)-2,15,17-trihydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(9Z,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-13-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9<I>Z</I>,19<I>Z</I>,21<I>Z</I>)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1&apos;-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.1<SUP>4,7</SUP>.0<SUP>5,31</SUP>.0<SUP>26,30</SUP>]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4&apos;-piperidine]-13-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9Z,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9Z,19Z,21Z)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanylidene)spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(9Z,19Z,21Z)-2,15,17-trihydroxy-1'-isobutyl-6,23,32-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15-,24-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATEBXHFBFRCZMA-UBTKDPHISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.44150881 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H62N4O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 847.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1/C=C\C=C(/C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(=C(C6=C5C(=O)C(O6)(O/C=C\C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)\C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 206 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.44150881 61 9 0 9 3 3 0 0 1 -1