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11.9332 7.3555 7.2717 8.1445 14.7251 11.2399 12.086 11.8558 8.7216 11.087 11.3482 9.4693 9.1047 9.9021 12.8641 13.2686 14.1426 14.2125 12.5251 12.1486 11.3568 -3.5146 -0.9404 -0.4092 0.3829 -1.076 -1.4297 4.5367 2.9372 0.654 3.0546 -4.6377 3.1707 3.9754 2.3659 4.6 3.1707 4.0367 2.3046 4.0367 2.3046 3.6707 2.6707 3.1707 -1.7698 -1.1214 2.1707 -2.7533 -0.3601 4.0367 -2.9343 4.1707 2.6707 0.2883 1.1292 3.6707 -1.2023 -2.3668 0.6014 1.2718 -0.0251 -0.5086 2.1638 0.4402 4.0367 4.9027 1.1222 -3.8247 -2.7961 2.2396 1.6069 -1.1449 0.6256 -2.2286 4.0325 -4.4568 2.51 4.2135 -1.7786 3.4522 -5.218 5.1557 4.2488 4.6473 1.6941 2.0926 4.6473 4.2488 2.0926 1.6941 4.5647 2.9586 2.5601 -2.036 -1.5934 -2.7487 -0.674 4.0367 -3.4547 -0.0635 -0.6918 -0.8505 -1.7128 -1.7826 1.538 0.5591 0.1826 -0.6092 4.6567 4.0367 3.4167 4.5927 5.4397 5.2127 -3.5425 -4.3767 -4.1069 5.218 -1.4124 -3.4141 2.0836 2.8397 2.3957 1.1467 -0.6666 -1.5394 -1.6232 0.9467 0.0874 0.3176 1.1637 -2.5606 3.5174 2.2687 -1.1976 -1.995 -2.3597 3.5644 -5.6201 -5.69 -4.816 4.9479 5.7398 5.3634 6 5 8 8 6 6 5 8 6 8 5 8 6 5 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 2012.05.21 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,9Z,11R,12S,13S,14R,15R,16R,17S,18S,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 [(7S,9Z,11R,12S,13S,14R,15R,16R,17S,18S,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 [(7<I>S</I>,9<I>Z</I>,11<I>R</I>,12<I>S</I>,13<I>S</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>,17<I>S</I>,18<I>S</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 [(7S,9Z,11R,12S,13S,14R,15R,16R,17S,18S,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 [(7S,9Z,11R,12S,13S,14R,15R,16R,17S,18S,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 [(7S,9Z,11R,12S,13S,14R,15R,16R,17S,18S,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-/t23-,25-,26+,27+,30+,37-,38+,41+,45-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATEBXHFBFRCZMA-JZBJFNONSA-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]1/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@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 3 0 0 1 -1