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13.3174 7.3555 7.2717 8.1445 15.3365 11.2399 12.086 11.8558 9.0448 12.1249 11.6169 9.9534 9.4558 10.1778 11.8913 12.9809 13.5495 14.2169 9.4358 9.669 10.5142 -3.2551 -1.8052 -0.8078 1.5336 -1.4747 -4.2048 4.038 1.9502 0.2553 4.0632 -3.3932 2.772 3.5767 1.9673 4.2013 2.772 3.638 1.906 3.638 1.906 3.272 2.272 2.772 -1.316 -1.1351 1.772 -2.2582 -0.3117 3.638 -2.4392 3.772 2.272 0.5914 0.7305 3.272 -1.0644 -3.2626 0.2027 0.6712 -0.1307 -0.9072 1.7652 0.0416 3.638 4.504 0.7235 -2.23 -3.1828 0.4903 1.5744 -1.5435 0.2269 -2.6153 3.6338 -3.8225 1.6541 2.637 -4.3858 2.5573 -4.8194 1.6369 3.8501 4.2486 1.2954 1.6939 4.2486 3.8501 1.6939 1.2954 4.166 2.5599 2.1614 -0.7561 -1.7547 -2.6101 -0.7067 3.638 -1.8493 0.7036 -0.4643 -0.9084 -1.6644 -3.7346 0.087 -0.7405 -0.0186 0.479 4.258 3.638 3.018 4.194 5.041 4.814 -1.6237 -2.1003 -2.8363 4.8194 -1.6144 -3.767 1.1 0.3781 -0.1195 2.0849 -1.0652 -1.938 -2.0218 1.6458 -0.3112 -0.081 0.765 -2.9543 2.3542 1.1436 -3.776 -4.498 -4.9955 3.0678 -4.7699 -5.4374 -4.8688 1.9429 1.0976 1.3308 6 5 8 8 5 5 5 8 5 8 5 8 6 6 8 1 1 1 24 25 26 26 27 28 30 32 33 34 37 38 39 41 42 48 50 57 36 2 32 34 1 40 47 42 4 38 6 46 49 51 46 53 56 59 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 [(7R,11S,12R,13R,14R,15R,16R,17R,18R)-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 [(7R,11S,12R,13R,14R,15R,16R,17R,18R)-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 [(7<I>R</I>,11<I>S</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>,17<I>R</I>,18<I>R</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 [(7R,11S,12R,13R,14R,15R,16R,17R,18R)-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 [(7R,11S,12R,13R,14R,15R,16R,17R,18R)-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 [(7R,11S,12R,13R,14R,15R,16R,17R,18R)-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)/t23-,25-,26-,27-,30+,37-,38-,41+,45-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATEBXHFBFRCZMA-FNNOMZBXSA-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 C[C@@H]1C=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=C[C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H]1O)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 9 0 3 0 3 0 1 -1