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7.3491 13.5512 10.9453 12.6774 13.5434 14.4329 14.4289 10.9453 10.0793 6.3831 12.6774 11.8113 12.6774 6.7839 12.6774 12.6774 11.8113 14.188 5.5171 11.8113 5.2583 5.0171 10.9453 4.0171 3.31 10.9453 10.0793 4.0171 10.698 3.6344 4.8831 4.0171 9.2133 5.7492 6.6152 4.8831 8.3472 6.6152 7.4812 7.4812 5.7343 9.0528 7.4378 7.0393 9.9925 9.5939 9.1098 8.8566 7.6499 9.594 9.9925 9.0528 7.6611 8.8663 6.7806 6.2777 6.9959 7.7875 7.0391 13.1481 9.0529 10.2092 13.9641 15.0433 14.6442 14.6357 15.0402 10.7333 10.3347 12.8894 13.2879 12.2099 11.4128 13.2879 12.8894 12.2788 13.0759 6.1639 6.7839 7.4039 14.666 14.5829 13.71 6.009 12.3192 11.2144 5.8572 5.0978 4.6594 5.3271 10.3253 10.9453 11.5653 3.0727 10.0793 4.1381 10.91 10.1154 10.4859 4.2072 3.3972 3.0616 4.3462 9.2133 6.1477 5.3506 2 6.6152 4.2631 4.8831 5.5031 8.3472 6.0782 7.7912 8.0181 7.1712 7.4812 5.3569 6.2262 6.1118 -2.6784 -3.6783 2.5274 -1.0117 -0.3436 0.9963 1.2771 1.428 -1.0269 0.9884 1.1954 0.871 -1.0117 1.9883 -0.6783 -1.1783 -1.1783 0.3217 -2.1784 -2.1783 -2.6783 1.0877 2.0274 0.914 2.5274 0.0064 2.4883 -0.5117 -2.0117 -0.4981 -1.514 3.4883 1.9883 2.2686 2.4883 3.9883 3.4883 -3.6784 -2.5117 0.4883 0.9883 0.7774 2.7686 -2.0117 3.7345 1.9026 -2.5117 1.9026 1.1954 -3.5117 -2.0117 0.4883 -0.6848 2.8264 -1.0117 -0.5117 -2.5117 -0.5117 -1.0117 -2.0117 -2.0117 -2.0117 -0.5117 -2.5117 0.2623 -0.3683 -0.5957 -1.286 -1.286 -0.5957 0.1439 0.8397 -2.7984 -2.7609 -2.0706 -2.9883 0.5051 1.4811 1.5246 0.8064 0.3034 2.9658 3.0643 0.4775 -3.9883 2.9133 -2.7502 -0.6066 0.0847 -2.0984 -1.4102 4.0709 3.3807 1.9057 2.596 4.4633 4.4633 3.3807 4.0709 -2.9866 -2.9866 -3.6784 -4.2984 -3.6784 0.3825 1.2554 1.1722 3.146 -1.656 0.0521 3.895 4.3334 3.574 1.3656 -3.5117 -4.1317 -3.5117 0.6226 -1.3917 1.0964 -0.1022 -0.4728 -1.2674 3.0637 3.3992 2.5892 -1.3217 -3.1317 -0.0367 -0.0367 1.7324 -0.3917 -2.0117 -2.6317 -2.0117 -1.3917 -2.3217 -1.0486 -0.2017 0.0253 -3.1317 -0.2296 -0.1152 0.7541 6 6 5 5 5 6 5 6 6 5 5 6 5 5 6 15 19 21 22 23 26 27 28 29 43 44 49 52 55 59 18 1 2 24 78 42 86 5 87 45 9 11 12 60 63 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1760 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C000000000000000000000000000000000000003C4880000000000000000000001E00000800000D3CE180060208030006008802A1D21802000000200000080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-ethyl]-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 (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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 (1<I>R</I>,9<I>S</I>,12<I>S</I>,15<I>R</I>,16<I>E</I>,18<I>R</I>,19<I>R</I>,21<I>R</I>,23<I>S</I>,24<I>E</I>,26<I>E</I>,28<I>E</I>,30<I>S</I>,32<I>S</I>,35<I>R</I>)-1,18-dihydroxy-12-[(2<I>R</I>)-1-[(1<I>S</I>,3<I>R</I>,4<I>R</I>)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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 (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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 (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]propan-2-yl]-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 (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-ethyl]-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/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QFJCIRLUMZQUOT-HPLJOQBZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 913.55514157 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C51H79NO13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 914.2 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 5284616 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)O)C)C)O)OC)C)C)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 195 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 913.55514157 65 15 15 0 4 4 0 0 1 -1