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2.9954 9.9767 11.5028 2.951 7.7982 10.8179 7.9344 9.4376 9.4561 6.355 6.318 9.0583 8.3732 6.719 7.3944 7.6329 6.2532 5.8553 6.6366 10.9145 5.748 5.648 6.5191 9.7028 9.6421 6.4358 4.7829 4.2848 5.9362 5.1198 11.9402 7.9543 8.2899 7.4798 7.7487 7.4132 6.6031 2.5223 2.5668 3.0367 3.7843 9.4496 9.6503 10.5038 11.796 11.8292 3.2459 2.3312 2.1024 -0.716 -0.269 -3.598 2.7439 -2.7028 3.2851 0.1737 -0.7026 -1.6829 -0.7386 0.2153 1.0624 -1.696 -2.6021 0.1438 -1.6085 1.0504 -2.5646 1.82 0.4465 -1.0118 -2.6796 1.4373 -0.4066 -3.637 3.6678 1.82 4.0504 3.6678 4.5303 2.7439 4.9291 0.9831 2.8212 -4.5181 4.5165 4.0504 4.5916 3.6408 1.097 2.0064 -5.3682 -4.549 5.3682 1.8318 -1.2825 -3.3212 -0.2662 0.5318 -1.1878 -1.9852 1.2526 1.6624 -2.7532 -3.1788 1.9519 -0.4222 -1.2035 -1.6014 -3.2242 0.079 -0.7921 -0.8921 -4.1635 0.2568 4.6841 -0.4125 5.3614 5.2113 5.4899 -2.1732 3.4776 4.2877 4.6232 4.3544 5.1645 4.8289 4.0146 3.2144 0.5968 3.8579 -5.0418 -5.8954 -5.6947 -5.0952 -4.0219 5.9136 5.351 8 8 5 5 6 6 5 6 6 6 8 5 8 5 3 8 8 5 6 8 8 8 8 8 8 9 10 11 12 13 14 15 20 21 23 24 26 27 28 28 29 31 32 34 35 41 21 34 22 2 3 25 46 47 48 57 24 6 28 36 7 32 34 67 69 35 41 42 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E38000400000000000000000012006001E20000003460C18204801E2478D1F000001E02100800000F5EA19E2232C0F2C99600A00324624400828020210720009920306E98093662C1B39986700867D001CBF807F0F0FF0F8C00026002130000D80006D004368001A1000D000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloro-10-isopropenyl-15,16,33,33-tetramethyl-24-methylene-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloro-15,16,33,33-tetramethyl-24-methylene-10-(1-methylethenyl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</I>,5<I>S</I>,6<I>R</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,12<I>S</I>,15<I>R</I>,16<I>S</I>,25<I>R</I>,27<I>S</I>)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.0<SUP>2,16</SUP>.0<SUP>5,15</SUP>.0<SUP>6,8</SUP>.0<SUP>6,12</SUP>.0<SUP>17,31</SUP>.0<SUP>19,30</SUP>.0<SUP>22,29</SUP>.0<SUP>25,28</SUP>]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloranyl-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloro-10-isopropenyl-15,16,33,33-tetramethyl-24-methylene-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31-,33+,34+,35-,36?,37+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JDUWHZOLEDOQSR-JHMXYHNCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 633.2857158 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H44ClNO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 634.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)[C@@H]1[C@@H]([C@H]2[C@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 633.2857158 45 13 12 1 0 0 0 0 1 -1