45356872 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 8 8 8 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 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 19 21 21 21 22 23 23 24 24 25 27 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 37 37 37 38 38 38 39 39 39 14 27 20 29 25 31 26 31 27 28 66 36 39 35 75 36 11 15 19 12 13 17 14 18 40 16 41 42 20 43 16 44 45 46 47 20 48 22 23 21 49 50 22 51 52 24 25 53 26 54 26 28 30 32 55 56 57 33 58 59 60 61 36 62 63 34 64 65 35 67 68 37 38 69 70 71 72 73 74 76 77 78 1 1 1 1 1 1 1 1 2 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 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 10 12 13 17 3 1 12 11 14 18 40 1 1 14 1 12 20 43 1 1 28 6 30 27 32 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 6.7227 7.7518 5.7877 6.8329 6.4931 5.2537 2.758 2.0822 4.3595 10.2009 9.2999 8.399 9.9101 7.7138 11.1544 11.0144 9.1639 8.1764 10.4234 8.1857 9.7999 8.7999 7.1442 8.4344 6.7562 7.4056 6.1123 5.1211 8.3151 4.9886 5.835 4.13 4.064 3.9314 3.0068 3.7491 3.3876 2.626 2.1476 9.0635 9.3609 10.0958 7.5078 11.7606 11.3072 11.0306 11.6327 9.6113 10.982 10.81 10.3585 9.662 6.7632 8.8265 7.8028 8.6644 8.8274 5.1216 5.6081 5.7333 5.2161 3.5244 4.1558 3.931 3.4445 4.7625 4.0644 4.5509 2.8144 3.6238 3.9609 3.1993 2.3899 2.0527 2 1.6565 1.7692 2.6387 0.0266 -1.8819 3.0617 4.3724 -1.6902 0.3582 0.5567 -3.7578 1.2163 0.6144 0.1805 0.6144 -0.6043 -0.1059 0.3331 -0.4643 -0.8042 1.5893 1.5893 -0.9809 2.3711 2.3711 1.7286 3.3465 2.6953 3.5097 -0.7655 -0.633 -2.7081 -1.6242 4.096 -0.5005 -2.005 -2.9962 -3.377 0.4242 -4.3017 -2.4524 -0.2355 1.1443 -0.892 -1.1958 0.4788 0.203 0.934 -1.0841 -0.5101 -1.2335 1.3203 2.074 2.6401 2.9756 1.2395 3.8268 -3.0574 -3.2204 -2.3588 -2.2298 -1.5984 4.7076 4.0592 -0.6335 -1.12 -1.3994 -2.0308 0.7366 -3.6018 -2.9704 -4.5378 -4.875 -4.0656 -2.2163 -1.8791 -2.6885 -4.3724 0.143 -0.7266 -0.6139 3 6 5 8 8 8 8 8 8 6 11 12 14 18 18 22 23 24 25 28 13 40 1 22 23 24 25 26 26 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 968 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3C00000000000000000000000000000162440000300000000580000048B10000001E00000800000DDCE19807320E83000600880220D208028208002020000088014E88881D263684B11BA6702227E0118FA807FBF8FF8EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O1-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] O4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methyl-pentyl)butanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioic acid O1-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]eicosa-1(20),4,13,15(19)-tetraen-3-yl] ester O4-methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-<I>O</I>-[(2<I>S</I>,3<I>S</I>)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0<SUP>2,6</SUP>.0<SUP>6,10</SUP>.0<SUP>15,19</SUP>]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-<I>O</I>-methyl (2<I>R</I>)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-O-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O1-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] O4-methyl (2R)-2-(4-methyl-4-oxidanyl-pentyl)-2-oxidanyl-butanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-hydroxy-2-(4-hydroxy-4-methyl-pentyl)succinic acid O1-[(2S,3S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]eicosa-1(20),4,13,15(19)-tetraen-3-yl] ester O4-methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28?,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HYFHYPWGAURHIV-JCNWCSDUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 545.26248182 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H39NO9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 545.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 545.26248182 39 4 3 1 0 0 0 0 1 -1