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13.3174 7.3555 7.2717 8.1445 15.5772 11.2399 12.086 11.8558 9.0448 12.1249 11.6169 10.135 9.8413 10.6675 11.8913 14.4989 15.2908 14.9144 9.4358 9.669 10.5142 -3.0848 -2.0398 -0.8731 1.3496 -1.54 -4.3247 3.9728 1.8849 0.19 3.9979 -4.7167 2.7067 3.5114 1.902 4.136 2.7067 3.5727 1.8407 3.5727 1.8407 3.2067 2.2067 2.7067 -1.3813 -1.2004 1.7067 -2.3235 -0.377 3.5727 -2.5045 3.7067 2.2067 0.5262 0.6652 3.2067 -1.0463 -3.3279 0.1374 0.6059 -0.4567 -0.9725 1.6999 -0.0237 3.5727 4.4388 0.6583 -1.6651 -3.2481 -0.2175 1.5091 -1.6088 0.1616 -2.6806 3.5686 -4.0683 1.5888 2.5717 -4.7541 2.492 -4.4033 1.5716 3.7848 4.1833 1.2301 1.6286 4.1833 3.7848 1.6286 1.2301 4.1008 2.4946 2.0961 -0.7633 -1.2093 -2.9077 0.1335 3.5727 -1.9352 1.0861 -0.4621 -0.8386 -1.6304 -3.5356 0.6554 -1.0748 -0.5062 0.1613 4.1927 3.5727 2.9527 4.1288 4.9757 4.7488 -1.3281 -1.1447 -2.0021 4.7541 -2.0081 -3.8323 0.1344 -0.728 -0.5693 2.0196 -1.1305 -2.0033 -2.0871 1.3001 -0.3765 -0.1463 0.6997 -3.0196 2.2889 1.0783 -4.1941 -5.0203 -5.314 3.0025 -4.9875 -4.611 -3.8192 1.8776 1.0324 1.2656 3 3 8 8 3 3 3 8 3 8 3 8 3 5 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 [(7S)-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 [(7S)-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>S</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 [(7S)-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 [(7S)-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 [(7S)-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-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATEBXHFBFRCZMA-BNNCVWCESA-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 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 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 1 8 3 0 3 0 1 -1