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2.7126 3.4252 4.8503 9.2552 14.2995 3.4142 13.128 8.9415 7.882 12.7809 11.7594 16.8774 10.0955 11.0203 12.0175 11.1572 6.3168 6.0655 5.6042 5.1016 7.2807 4.389 4.6404 7.9933 8.9572 7.742 8.8265 10.2912 13.9504 13.5424 3.8865 9.7067 14.9325 14.9781 8.8692 10.2912 15.459 12.0232 11.1572 12.0232 2 2.011 9.0833 12.7418 15.547 11.9343 13.3809 15.9801 8.1529 9.4589 16.2573 9.9788 10.6189 17.2282 16.3661 11.35 9.2856 16.9438 12.1383 12.9476 16.3013 13.7406 14.4809 13.0412 16.066 15.1343 14.9809 15.6709 11.673 6.4726 6.1244 6.6836 6.1093 5.3379 5.5434 7.7858 7.0143 4.2332 4.5815 4.0223 8.4351 8.6808 7.1419 7.5862 8.3421 8.2838 9.4456 9.919 14.2191 3.7213 3.2888 4.0516 14.7888 15.5038 14.5864 10.0791 9.6806 15.9212 15.9428 12.2353 12.6338 11.5557 10.7587 12.6338 12.2353 2.435 1.5582 1.565 1.5692 1.576 2.4528 15.7534 15.0618 8.8669 12.8713 13.0277 13.8905 16.1481 13.4881 8.38 7.576 7.9257 8.9437 10.009 17.0794 17.83 17.3769 16.9859 11.6489 9.7325 8.8559 8.8387 16.3251 16.9849 17.5624 13.4457 16.9105 9.4757 14.2137 13.5522 15.0875 13.6585 13.0993 12.4239 16.6365 15.5517 15.5178 15.2909 14.4439 16.1765 12.1427 12.0777 11.2033 -0.8803 -1.5819 -2.9851 -1.7044 -3.313 -0.1678 -2.6891 -3.0198 0.8146 -4.7166 -4.6467 -2.0539 4.1201 4.5594 4.7914 -3.4359 -0.783 -1.7509 -0.0814 -2.0172 -0.5166 -1.3156 -0.3477 -1.2182 -0.9519 -2.1861 -0.1532 -2.9359 -4.495 -3.5992 -3.2514 -2.3761 -4.5624 -2.8719 0.6551 -1.9359 -3.7307 -2.9359 -1.4359 -1.9359 -0.1788 -1.5929 1.4356 -3.7174 -2.2962 -3.6621 -5.317 -1.6125 1.802 2.1525 -0.8521 2.7728 3.268 -1.092 -0.0501 3.6153 3.4936 -3.0517 3.7987 3.8098 0.7566 3.648 3.3208 4.8054 1.531 2.8433 4.1868 2.2374 5.317 -0.1829 -2.3681 -1.8001 0.2782 0.4785 -2.4522 -0.1571 0.0432 -1.9157 0.2695 -0.2985 -1.6532 -1.5069 -2.0303 -2.7862 -2.3419 0.1467 -0.1193 -3.4318 -5.0538 -2.6538 -3.4166 -3.849 -5.1656 -4.8034 -2.3913 -1.3533 -2.0436 -4.1441 -3.3429 -3.5186 -2.8283 -0.961 -0.961 -2.0436 -1.3533 0.263 0.2562 -0.6206 -1.158 -2.0347 -2.0279 -2.8809 -1.9102 2.0166 -4.9638 -5.8266 -5.6701 -2.2093 -2.1845 2.3789 2.0292 1.2251 2.4975 3.3795 -1.6939 -1.2407 -0.4901 -0.0671 4.1585 3.9234 3.9405 3.0639 -3.0928 -3.6703 -3.0105 4.179 0.8723 4.1031 4.0487 3.0573 3.4489 4.7473 5.4226 4.8634 1.7739 3.3018 3.8768 4.7238 4.4968 2.5963 4.9123 5.7867 5.7217 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 3 1 3 1 17 20 22 24 25 28 29 30 34 43 48 50 51 53 56 60 61 63 66 21 3 2 26 27 36 47 7 37 49 12 52 55 13 14 64 65 67 68 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C020000000000000000000000000000000000003C4880000000000000000000001E08000820000D3CE180060208030007308842A1D21882000000200000080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-[2-(4-dimethylphosphoryloxy-3-methoxy-cyclohexyl)-1-methyl-ethyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-[1-(4-dimethylphosphoryloxy-3-methoxycyclohexyl)propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-[1-(4-dimethylphosphoryloxy-3-methoxycyclohexyl)propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0<SUP>4,9</SUP>]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-[1-(4-dimethylphosphoryloxy-3-methoxycyclohexyl)propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-[1-(4-dimethylphosphoryloxy-3-methoxy-cyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-[2-(4-dimethylphosphoryloxy-3-methoxy-cyclohexyl)-1-methyl-ethyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BUROJSBIWGDYCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 989.56294335 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C53H84NO14P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 990.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 989.56294335 69 15 0 15 4 0 4 0 1 -1