17794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 17 9 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 26 27 28 28 28 29 29 29 30 30 31 31 32 32 32 33 33 33 35 36 36 36 37 38 38 39 39 39 38 15 14 25 16 25 19 58 24 31 37 34 36 35 37 12 14 18 22 13 17 40 15 21 41 16 24 19 20 17 42 43 44 19 45 46 47 23 26 28 27 48 49 50 51 52 27 30 31 32 33 29 53 54 35 55 56 57 34 59 60 34 61 62 63 64 65 66 67 68 69 70 38 71 72 39 73 74 75 76 77 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 12 14 18 22 3 1 12 11 13 17 40 3 1 13 12 15 21 41 3 1 14 3 11 16 24 1 1 15 2 13 19 20 1 1 16 4 14 17 42 1 1 19 5 15 18 47 3 1 20 15 23 26 28 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 2.0038 6.8101 9.9196 9.2676 7.3342 9.643 11.4694 2.8602 3.8079 12.4863 8.2002 7.3342 6.4681 8.9372 6.4681 8.5321 7.5434 8.2002 7.3342 5.5742 5.5742 9.0662 4.6681 9.7467 10.1234 5.5993 4.6681 6.2229 4.6681 3.7243 10.6599 10.6226 11.1017 3.7243 3.804 2.8641 12.3826 2 13.1922 6.833 6.4729 8.1874 6.9269 7.5442 8.8108 8.4122 7.8711 5.1806 5.9788 9.3762 9.6031 8.7562 6.2075 5.8218 6.6947 6.625 5.751 7.8711 5.0727 4.2745 3.1886 10.3128 11.1055 10.0854 10.9322 11.1598 11.2301 11.7083 10.9733 3.2659 3.4742 3.0784 1.3898 1.7857 13.5561 13.6941 12.8282 4.1274 0.4194 -2.294 -3.7551 0.9797 -0.6056 -1.4207 1.6241 -3.0444 -2.8228 -1.5203 -2.0203 -1.5203 -2.1873 -0.5203 -3.0951 -2.9921 -0.5203 -0.0203 0.0144 -2.0549 -1.0203 -0.4994 -1.6002 -3.261 1.0991 -1.5411 0.7755 1.656 0.0358 -2.0078 -4.1274 -3.0539 1.1208 -2.0444 2.6241 -1.8282 3.1274 -1.2411 -2.3853 -2.1402 -3.8721 -3.0581 -3.6121 -0.6279 0.0624 0.2897 -2.5339 -2.5247 -1.5572 -0.7103 -0.4833 0.9789 1.6778 0.3733 1.2473 1.1776 1.2897 2.1258 2.135 -0.2763 -2.5215 -2.4389 -4.437 -4.6646 -3.8179 -3.6605 -2.9255 -2.4474 -1.7365 2.5141 3.2059 3.2375 2.5457 -1.743 -0.8771 -0.7392 3 3 3 5 6 5 3 3 11 12 13 14 15 16 19 20 22 17 21 24 2 42 5 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1150 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783D000400000000000000000000000001A2000000304080000000120060800000001B02000800000F57A080420208000006008802A8D2880200080020200000080140014819101600010422400005A0000E8103C8ECFCCF8000000000000000C00006000030000180000C200000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(4R,8S,12R)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxo-ethyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(4R,8S,12R)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-16,18-dien-8-yl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(4<I>R</I>,8<I>S</I>,12<I>R</I>)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(4R,8S,12R)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(4R,8S,12R)-16-(2-chloroethyloxy)-12-fluoranyl-19-methanoyl-6,6,9,13-tetramethyl-11-oxidanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxidanylidene-ethyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(4R,8S,12R)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-16,18-dien-8-yl]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QNXUUBBKHBYRFW-DEENWUMDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.2239240 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H38ClFO8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(=C5C4(CCC(=C5)OCCCl)C)C=O)F)O)C)OC(O2)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3CC(=C5C4(CCC(=C5)OCCCl)C)C=O)F)O)C)OC(O2)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.2239240 39 8 3 5 0 0 0 0 1 -1