6436 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 9 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 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 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 23 24 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 12 11 21 13 21 16 51 22 26 62 31 9 11 15 19 10 14 32 12 18 33 13 22 16 17 14 34 35 36 16 37 38 39 23 24 25 20 40 41 42 43 44 23 45 46 27 28 26 29 47 48 49 30 50 52 53 54 55 56 57 58 59 31 60 31 61 1 1 1 1 1 1 1 2 1 1 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 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 11 15 19 1 1 9 8 14 10 32 2 1 10 9 12 18 33 1 1 11 2 8 13 22 1 1 12 1 10 16 17 1 1 13 3 11 14 34 1 1 16 4 15 12 39 2 1 17 12 23 24 25 1 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 5.9499 9.0594 8.4073 6.4739 8.7828 10.6092 2 7.3399 6.4739 5.6079 8.077 5.6079 7.6718 6.6831 7.3399 6.4739 4.714 4.714 8.206 3.8079 9.2632 8.8865 3.8079 5.3626 4.739 9.7997 9.7624 10.2415 2.8641 3.8079 2.8641 5.7869 5.6144 7.3271 6.0666 6.684 7.9505 7.552 7.0108 4.3203 5.1185 8.516 8.7429 7.896 3.197 3.5988 5.8345 5.7648 4.8908 5.2819 7.0108 9.4525 10.2453 9.2252 10.0719 10.2996 10.3699 10.848 10.1131 2.3284 3.815 11.1754 1.6551 -1.0583 -2.5194 2.2154 0.6301 -0.185 2.8598 -0.2845 -0.7845 -0.2845 -0.9516 0.7155 -1.8594 -1.7564 0.7155 1.2154 1.2501 -0.8192 0.2155 -0.3054 -2.0253 -0.3645 0.7363 2.0112 2.3348 -0.7721 -2.8917 -1.8182 1.2715 2.8917 2.3565 -1.2851 -1.1345 -2.6364 -1.8224 -2.3764 0.6078 1.2981 1.5254 -1.2982 -1.289 -0.3215 0.5255 0.7524 -0.1993 -0.8891 1.609 2.483 2.4134 2.6344 2.5255 -1.2858 -1.2032 -3.2013 -3.4289 -2.5822 -2.4248 -1.6898 -1.2116 0.9594 3.5117 -0.4377 5 6 5 5 6 5 5 5 8 9 10 11 12 13 16 17 19 32 33 22 1 34 4 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 925 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07839000000000000000000000000000001A2000000306080000000120060C00000001B00000800000F54A080020208000006008802A052000200000020000008080140004811101600010422400005A0000E0183C8ECFCCF8000000000000000C00006000030000180000C200000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxy-1-oxoethyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-16-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>S</I>,4<I>R</I>,8<I>S</I>,9<I>S</I>,11<I>S</I>,12<I>R</I>,13<I>S</I>)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-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-14,17-dien-16-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoranyl-6,6,9,13-tetramethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-8-glycoloyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-16-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YNDXUCZADRHECN-JNQJZLCISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.21046687 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H31FO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.5 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 6436 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.21046687 31 8 8 0 0 0 0 0 1 -1