71315586 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 8 8 8 8 8 8 8 7 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 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 8 15 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 26 26 26 27 28 29 30 30 31 31 32 33 33 33 34 34 35 36 36 36 10 24 13 52 21 65 25 33 23 28 32 22 63 64 27 32 66 11 13 37 12 38 39 15 16 40 14 41 17 18 42 19 43 44 45 46 47 20 48 49 50 51 22 23 21 26 25 53 28 27 54 55 56 30 57 58 59 60 29 29 61 31 62 35 67 34 68 69 70 35 36 71 72 73 74 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 10 1 13 11 37 2 1 12 11 15 16 40 1 1 13 2 10 14 41 1 1 14 13 18 17 42 2 1 21 3 20 25 53 1 1 25 4 21 30 57 1 1 17 14 48 20 26 21 2 1 30 25 62 31 35 67 1 1 34 32 36 35 71 31 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 74 6.3512 6.2856 2.5369 5.135 7.7331 11.1972 8.5991 11.1972 7.7331 6.6101 7.576 8.442 5.903 4.903 9.4651 8.2526 4.403 4.403 9.4651 3.403 3.403 10.3312 8.5991 5.3853 4.269 2.6958 8.5991 10.3312 9.4651 4.269 5.135 7.7331 5.135 6.8671 6.001 6.8671 6.0112 8.0144 7.266 8.9033 6.511 5.213 9.5875 10.0821 7.6438 8.1352 8.8614 4.713 3.866 4.093 4.9399 6.9003 3.403 5.2249 4.7864 5.5458 4.269 2.2574 2.2574 3.1343 9.4651 3.732 11.7341 11.1972 2 7.1962 5.135 4.515 5.135 5.755 6.001 7.4871 6.8671 6.2471 -3.1401 -0.5432 0.8989 0.3989 -1.1011 0.8989 2.3989 -1.1011 0.8989 -2.1742 -1.9154 -2.4154 -1.4671 -1.4671 -2.1011 -3.3973 -0.6011 -2.3331 -1.1011 -0.6011 0.3989 -0.6011 -0.6011 -3.3989 0.8989 -1.3082 0.3989 0.3989 0.8989 1.8989 2.3989 1.8989 -0.6011 2.3989 1.8989 3.3989 -2.3347 -1.477 -1.3784 -2.8296 -1.3461 -2.004 -2.7089 -2.0396 -3.2798 -4.006 -3.5147 -0.0641 -2.0231 -2.87 -2.6431 -0.4623 1.0189 -2.8001 -3.5594 -3.9978 0.2789 -0.8698 -1.7466 -1.7466 1.5189 2.2089 -0.7911 -1.7211 0.5889 0.5889 3.0189 -0.6011 -1.2211 -0.6011 1.2789 3.3989 4.0189 3.3989 5 5 5 5 6 5 10 12 13 14 21 25 1 16 2 18 3 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3800000000000000000000000000000000000000200000000000000000000000001E00100800000D1CA18002020002C006008802A552500080000020020008080180004809141200A12004500004C4008BB1C398C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-(15N)azanyl-9,13-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-(15N)azanyl-9,13-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>E</I>,6<I>Z</I>,8<I>R</I>,9<I>S</I>,10<I>E</I>,12<I>S</I>,13<I>R</I>,14<I>R</I>,16<I>R</I>)-19-(<SUP>15</SUP>N)azanyl-9,13-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-(15N)azanyl-9,13-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-(15N)azanyl-8,14-dimethoxy-4,10,12,16-tetramethyl-9,13-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-(15N)azanyl-9,13-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H38N2O7/c1-14-10-18-23(28)20(30)13-19(26(18)33)29-27(34)15(2)8-7-9-21(35-5)24(31)16(3)12-17(4)25(32)22(11-14)36-6/h7-9,12-14,17,21-22,24-25,31-32H,10-11,28H2,1-6H3,(H,29,34)/b9-7-,15-8+,16-12+/t14-,17+,21-,22-,24+,25-/m1/s1/i28+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FQHAJOLMHIBHDX-YGEABKSCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 503.26493645 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H38N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 503.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)N)C)OC)O)C)C)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1C[C@H]([C@@H]([C@H](/C=C(/[C@@H]([C@@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)[15NH2])/C)OC)O)\C)C)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 503.26493645 36 6 6 0 3 3 0 1 1 -1