69458727 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 15 11 11 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 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 2 1 1 1 1 4 4 5 5 6 7 8 9 10 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 26 27 27 27 28 28 29 29 30 30 31 31 7 9 10 11 16 54 19 55 26 30 32 60 61 13 16 17 23 14 18 33 15 22 34 19 20 35 21 26 19 36 37 21 38 39 40 25 27 28 41 42 24 43 44 45 46 47 25 48 49 29 30 50 51 52 31 53 32 56 57 58 32 59 1 1 1 2 1 1 1 1 2 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 1 2 1 1 1 1 2 1 1 1 1 1 1 1 12 13 16 17 23 1 1 13 12 18 14 33 2 1 14 13 15 22 34 1 1 15 14 20 19 35 2 1 16 4 12 21 26 1 1 19 5 15 17 40 3 1 20 15 25 27 28 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 9.785 5.3454 5.3454 6.0319 2.795 7.0465 8.8722 0 10.6979 10.1934 9.3767 5.3931 5.3931 4.5271 3.661 6.3393 4.5271 6.3393 3.661 2.751 6.9229 4.5431 5.3931 3.6451 2.743 7.1493 2.7587 1.8242 1.8076 8.0622 0.8763 0.8679 5.483 5.2664 4.3972 4.9256 4.1285 6.0883 6.8767 3.661 7.3838 7.3838 4.7612 5.1523 6.0131 5.3931 4.7731 3.2478 4.046 3.3787 2.7635 2.1388 1.8361 6.4476 2.795 1.81 7.7146 8.5074 0.343 11.2001 9.8298 4.379 7.831 10.3772 4.9745 4.2182 5.604 4.7874 0.6658 3.9707 5.2919 3.4662 3.7182 2.7182 2.2182 2.7182 4.0229 4.2182 2.4134 3.7182 2.2113 3.2182 1.1767 4.7182 0.6489 1.1697 4.6093 3.2113 2.7754 0.62 4.201 2.2475 1.1625 1.8729 1.7988 3.1432 4.6931 4.6931 1.8465 2.1042 4.3382 2.8034 3.6329 0.5963 1.2922 4.7182 5.3382 4.7182 0.1729 0.176 3.2065 3.8313 3.2161 3.3953 5.4345 4.8382 0 3.6876 3.7695 2.5636 4.3343 5.7941 5 6 5 6 6 3 5 12 13 14 15 16 19 20 23 33 34 35 4 5 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 889 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C32000000000000000000000000000180000000306080000000000060C00000001A00000820000F54A080020200000003108842A0520082000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/t14-,15-,16?,18+,19-,20-,21-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXUCCRQGCTXZCF-KYUCLDOASA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.13954344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29Na2O8P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CC(C3C(C1CCC2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=CC34C)O.[Na].[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CC([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=C[C@]34C)O.[Na].[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.13954344 32 7 6 1 0 0 0 0 3 -1