71230510 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 78 79 80 81 82 83 84 85 86 87 88 8 8 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 23 24 24 24 25 26 27 27 28 29 30 30 30 31 31 32 32 33 33 33 34 34 35 35 35 36 37 37 38 38 39 39 40 42 42 42 43 43 43 20 33 22 68 25 26 32 41 34 42 36 41 15 17 51 28 36 73 41 87 88 13 14 15 44 14 45 46 47 48 49 50 18 19 24 52 21 25 20 53 54 21 55 56 22 57 26 23 58 27 30 59 60 61 62 29 28 31 63 29 67 64 65 66 32 35 34 69 70 71 72 37 74 75 76 77 38 39 78 40 43 40 79 80 81 82 83 84 85 86 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 16 18 19 24 52 3 1 20 1 18 22 57 1 1 22 2 20 23 58 1 1 23 22 27 30 59 3 1 32 5 31 34 69 1 1 34 6 37 32 74 2 1 27 23 63 31 35 32 2 1 37 34 78 39 40 79 1 1 38 36 43 40 80 39 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 8.0833 8.0177 12.9292 9.4651 4.269 6.8671 10.3312 3.403 12.9292 9.4651 2.5369 14.6613 15.1613 15.6613 13.7953 10.1741 12.0632 9.308 11.1972 8.3421 11.1972 7.635 6.635 9.9846 12.0632 10.3312 6.135 10.3312 11.1972 6.135 5.135 5.135 8.7904 6.001 4.4279 9.4651 6.001 8.5991 6.8671 7.7331 3.403 6.8671 8.5991 14.2229 14.6863 15.6362 16.2439 15.769 14.1938 13.3967 12.9292 10.6354 9.7464 8.998 11.3196 11.8141 8.7805 8.2431 6.015 9.3759 9.8672 10.5934 6.445 5.5981 5.825 6.672 11.1972 8.6324 5.135 8.352 9.2288 9.2288 8.9282 6.538 3.9895 3.9895 4.8663 5.4641 6.8671 7.7331 6.2471 6.8671 7.4871 9.2191 8.5991 7.9791 2 2.5369 -2.916 -0.3191 1.1231 -0.8769 1.1231 0.6231 2.6231 -0.3769 -0.8769 1.1231 1.1231 -0.8769 -1.7429 -0.8769 -0.3769 -2.1912 -0.3769 -1.6912 -1.8769 -1.95 -0.8769 -1.2429 -1.2429 -3.1731 0.6231 -0.3769 -0.3769 0.6231 1.1231 -2.109 -0.3769 0.6231 -3.6231 1.1231 -1.084 2.1231 2.1231 2.6231 2.6231 2.1231 0.6231 -0.3769 3.6231 -1.3153 -2.1415 -2.1415 -1.089 -0.2663 0.098 0.098 -1.4969 -2.6054 -1.2528 -1.1543 -2.4847 -1.8154 -2.3885 -1.122 -1.2429 -3.0557 -3.7819 -3.2906 0.16 -1.799 -2.6459 -2.419 1.7431 -0.2381 1.2431 -4.0615 -4.0615 -3.1847 0.8131 1.4331 -0.6456 -1.5224 -1.5224 2.4331 3.2431 1.5031 -0.3769 -0.9969 -0.3769 3.6231 4.2431 3.6231 0.8131 1.7431 3 6 5 3 6 6 16 20 22 23 32 34 24 1 2 30 5 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1240 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C00000000000000000000001800000000000000200000000000000000000000001E00100800000D1CE18006020802C006008802A552580080000020020008088188004909141200A1200C500004D4008BA1C398C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbamic acid [(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4<I>E</I>,6<I>Z</I>,8<I>S</I>,9<I>S</I>,10<I>E</I>,13<I>R</I>,14<I>S</I>)-19-(cyclopropylmethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 carbamic acid [(4E,6Z,8S,9S,10E,13R,14S)-19-(cyclopropylmethylamino)-13-hydroxy-3,20,22-triketo-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H45N3O8/c1-17-12-22-27(34-16-21-10-11-21)24(36)15-23(29(22)38)35-31(39)18(2)8-7-9-25(41-5)30(43-32(33)40)20(4)14-19(3)28(37)26(13-17)42-6/h7-9,14-15,17,19,21,25-26,28,30,34,37H,10-13,16H2,1-6H3,(H2,33,40)(H,35,39)/b9-7-,18-8+,20-14+/t17?,19?,25-,26-,28+,30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QHYNONUOKKSQBB-PWFQCDOOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.32066540 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H45N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC3CC3)C)OC)OC(=O)N)C)C)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C[C@@H]([C@@H](C(/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC3CC3)/C)OC)OC(=O)N)\C)C)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.32066540 43 6 4 2 3 3 0 0 1 -1