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9.7942 10.6603 9.7942 11.5263 12.3923 13.2583 13.2583 14.1244 14.9904 15.0949 16.5731 17.5676 5.039 5.7932 4.0611 7.8067 7.4082 2.9959 5.2087 4.8101 7.33 7.9501 7.3302 6.001 7.9323 2.2554 2.654 4.2883 2.016 2.866 7.5252 4.8101 5.2087 3.732 5.4641 9.4651 2.31 1.4631 1.69 7.4422 8.0622 8.6822 9.1742 9.7942 10.4142 10.6603 10.1042 10.3312 9.4842 11.5263 12.3923 12.6383 13.2583 13.8783 14.1244 14.6342 17.6324 18.1842 17.5028 2.9407 -3.0602 -1.0598 0.4402 1.4402 0.4402 -2.5598 1.4402 -2.2622 -0.653 1.9402 2.4402 0.9402 -2.0598 0.4402 -0.5598 -1.0598 1.9401 -2.5598 -0.5598 -0.0598 1.9402 0.9402 1.9402 -1.0598 -0.0598 2.4402 -2.0598 -0.5598 0.9402 2.4402 -2.0598 -1.0598 -2.0598 -0.5598 0.9402 -1.0598 -0.5598 -1.0598 -2.0598 -0.5598 -1.0598 -2.0543 -1.3962 -1.2917 3.1763 1.2502 -2.3698 0.3326 1.0228 -0.9848 -1.1674 -0.4772 1.3201 1.94 2.5601 -2.8698 -0.1348 0.0479 -0.6424 1.4032 0.9402 2.5602 -1.3698 -0.6424 0.0479 3.0602 -0.1798 -0.2498 2.9772 2.7502 1.9033 -2.0598 -2.6798 -2.0598 -2.0598 -2.6798 -2.0598 0.0602 0.4033 1.2502 1.4772 -1.6798 0.0602 -2.0598 -2.6798 -2.0598 0.0602 -2.4692 -1.9083 -1.2268 -0.6751 8 8 8 8 5 5 5 6 6 5 5 6 6 6 5 8 9 9 10 10 11 12 13 14 16 19 20 23 24 25 29 42 43 44 42 44 18 46 4 2 51 2 58 62 31 32 6 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3C00000000000000000000001224000160000000240000000000000000018000001E00000800000D5CA19602228C12081640A8032DF2DC068288202B6220088801D520180F14168421240B582085E4009BA007C8ECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8R,10R,11R,13S,14E,16R,17S)-10-hydroxy-8-[(1R,2R,3E,5E,7E)-2-methoxy-1,3,7-trimethyl-8-(2-methyloxazol-4-yl)octa-3,5,7-trienyl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8R,10R,11R,13S,14E,16R,17S)-10-hydroxy-8-[(2R,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-4-oxazolyl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]heneicos-14-ene-6,19-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,3<I>R</I>,5<I>S</I>,8<I>R</I>,10<I>R</I>,11<I>R</I>,13<I>S</I>,14<I>E</I>,16<I>R</I>,17<I>S</I>)-10-hydroxy-8-[(2<I>R</I>,3<I>R</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0<SUP>3,5</SUP>.0<SUP>11,13</SUP>]henicos-14-ene-6,19-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8R,10R,11R,13S,14E,16R,17S)-10-hydroxy-8-[(2R,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8R,10R,11R,13S,14E,16R,17S)-8-[(2R,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-10-oxidanyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8R,10R,11R,13S,14E,16R,17S)-10-hydroxy-8-[(1R,2R,3E,5E,7E)-2-methoxy-1,3,7-trimethyl-8-(2-methyloxazol-4-yl)octa-3,5,7-trienyl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]heneicos-14-ene-6,19-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22-,24-,26+,27-,28-,29-,30+,32+,33+,35-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OWPCHSCAPHNHAV-RXNAXTICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 625.32508208 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H47NO9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 625.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C=CC2C(O2)(C(CC(OC(=O)C3C(O3)CC4CC1OC(=O)C4)C(C)C(C(=CC=CC(=CC5=COC(=N5)C)C)C)OC)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1/C=C/[C@H]2[C@](O2)([C@@H](C[C@@H](OC(=O)[C@@H]3[C@H](O3)C[C@H]4C[C@@H]1OC(=O)C4)[C@@H](C)[C@H](/C(=C/C=C/C(=C/C5=COC(=N5)C)/C)/C)OC)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 625.32508208 45 11 11 0 4 4 0 0 1 -1