10255241 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 8 8 8 8 8 8 7 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 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 24 25 25 25 26 27 27 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 36 8 9 17 24 20 58 23 24 26 20 26 57 10 13 37 11 14 38 12 39 40 12 41 42 18 19 43 44 15 45 16 21 17 46 47 20 48 49 50 22 51 52 53 54 55 23 56 25 28 27 59 60 31 29 32 30 61 30 62 63 33 64 65 66 67 34 68 35 69 36 70 71 72 73 1 1 1 1 1 1 2 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 8 1 10 13 37 1 1 9 1 14 11 38 2 1 17 2 20 16 48 2 1 20 3 7 17 52 3 1 14 9 45 15 21 16 2 1 19 13 51 22 56 23 2 1 27 25 32 29 30 62 1 1 28 24 61 30 63 29 2 1 31 26 64 33 34 68 1 1 34 33 69 35 70 36 2 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 2.62 6.9501 8.6822 4.352 8.6822 9.5482 7.8162 2.62 3.486 3.486 4.352 4.352 2.62 4.352 5.2181 6.0841 6.9501 5.2181 3.486 7.8162 5.2181 3.486 4.352 7.8162 5.2181 8.6822 6.0841 7.8162 6.9501 6.9501 8.6822 6.0841 9.5482 10.4142 11.2803 12.1463 1.77 3.061 3.8846 3.0875 4.5641 4.9626 2.408 2.0094 4.352 5.6856 6.4826 7.4871 5.755 5.2181 4.023 7.8162 5.8381 5.2181 4.5981 2.9491 7.2792 9.2191 4.8195 5.6166 8.3531 7.4871 6.4132 8.1452 6.7041 6.0841 5.4641 9.5482 10.4142 11.2803 12.4563 12.6832 11.8363 -0.19 0.31 -0.69 4.81 0.31 -2.19 -2.19 0.81 -0.69 1.31 -0.19 0.81 1.81 -1.19 -0.69 -1.19 -0.69 1.31 2.31 -1.19 0.31 3.31 3.81 0.81 3.31 -2.69 3.81 1.81 3.31 2.31 -3.69 4.81 -4.19 -3.69 -4.19 -3.69 0.81 -1.4261 1.785 1.785 -0.7726 -0.0823 2.3926 1.7023 -1.81 -1.665 -1.665 -0.38 1 1.93 2 -0.57 0.31 0.93 0.31 3.62 -2.5 -1 2.835 2.835 2.12 3.62 2 -4 4.81 5.43 4.81 -4.81 -3.07 -4.81 -4.2269 -3.38 -3.1531 5 5 5 3 8 9 17 20 37 38 20 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 997 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000000000000000240000000000000000000000001E00100800000C14E18006020802C006008802A1D218008000002000000808810800490B141200A10007500004D6009BA18390C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,4E)-N-[[(1R,2E,5R,8E,10Z,14E,17R)-3,11-dimethyl-19-methylene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxy-methyl]hexa-2,4-dienamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,4E)-N-[[(1R,2E,5R,8E,10Z,14E,17R)-3,11-dimethyl-19-methylene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]heneicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>Z</I>,4<I>E</I>)-<I>N</I>-[[(1<I>R</I>,2<I>E</I>,5<I>R</I>,8<I>E</I>,10<I>Z</I>,14<I>E</I>,17<I>R</I>)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,4E)-N-[[(1R,2E,5R,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,4E)-N-[[(1R,2E,5R,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z,4E)-N-[[(1R,2E,5R,8E,10Z,14E,17R)-7,13-diketo-3,11-dimethyl-19-methylene-6,21-dioxabicyclo[15.3.1]heneicosa-2,8,10,14-tetraen-5-yl]-hydroxy-methyl]hexa-2,4-dienamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H37NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-11,13-14,18,24-26,29,34H,3,12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,11-9+,13-7-,14-8+,20-10-,22-18+/t24-,25-,26-,29?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NJZJMJVVSZTAGX-ORENKTMBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.26208790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H37NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC=CC(=O)NC(C1CC(=CC2CC(=C)CC(O2)CC=CC(=O)CC(=CC=CC(=O)O1)C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C/C=C\C(=O)NC([C@H]1C/C(=C/[C@H]2CC(=C)C[C@H](O2)C/C=C/C(=O)C/C(=C\C=C\C(=O)O1)/C)/C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.26208790 36 4 3 1 6 6 0 0 1 -1