70426942 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 15 8 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 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 8 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 21 21 22 22 22 23 23 24 24 26 26 26 27 28 28 28 29 29 30 30 31 31 31 32 33 34 34 34 35 35 35 6 7 8 9 23 25 15 48 20 25 32 34 55 12 14 20 17 27 17 19 15 18 19 16 36 37 22 25 17 21 20 23 38 24 26 28 39 40 41 42 27 29 31 43 44 30 45 46 47 32 49 33 50 51 52 53 33 54 35 56 57 58 59 60 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 15 3 22 13 25 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 4.3599 5.9302 7.8242 3.3162 7.7002 3.776 4.9439 3.5482 5.1717 4.1822 5.4598 5.0482 5.9143 3.4452 6.8243 3.8503 4.839 5.0482 5.9143 4.1822 3.4138 7.3142 5.0322 4.0152 6.8323 2.4181 5.0451 6.8042 3.5606 5.6917 2 4.187 5.2598 4.5328 5.1168 3.0798 2.9087 6.4512 7.7845 7.7937 4.8142 4.423 2.469 1.8184 6.2709 6.488 7.3376 8.128 2.9432 6.3076 1.4368 1.7408 2.5632 5.6257 2.9829 4.0205 4.1001 4.6135 5.4789 5.6201 -3.7351 6.2703 4.6963 4.701 6.2461 -2.9233 -4.5469 -4.3191 -3.1512 3.201 0.9005 2.701 4.201 2.534 4.7079 1.6262 1.7292 4.701 3.201 4.201 0.6872 3.8361 5.7425 -0.1557 5.7495 0.595 -0.0483 2.976 -1.1337 -0.9116 -0.3134 -2.0117 -1.8999 -5.4585 -6.2703 3.0348 2.2232 2.891 3.4321 4.2292 6.3229 5.627 1.213 0.7525 3.2921 2.4426 2.6598 4.1558 -1.1909 -0.8402 -0.0542 -0.8766 -0.5726 -2.4004 -4.0642 -5.1094 -5.9025 -6.6324 -6.7736 -5.9082 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 13 13 15 16 16 18 21 24 24 27 29 30 32 12 20 17 27 19 18 19 3 17 21 20 24 27 29 30 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C020000000000000000000000000001600000003C4081000000000058B1F000001E00000820000C4CE19E0632CEF3081710A84325F25C828280202122200898217E6CD80966F6C0F19396700866E611CBF907B0C0F00E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ethyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ethyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19<I>S</I>)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ethyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ethyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19S)-10,19-diethyl-19-oxidanyl-14,18-bis(oxidanylidene)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ethyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19S)-10,19-diethyl-19-hydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ethyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N2O8P/c1-4-14-15-9-13(34-35(30,31)33-6-3)7-8-19(15)25-21-16(14)11-26-20(21)10-18-17(22(26)27)12-32-23(28)24(18,29)5-2/h7-10,29H,4-6,11-12H2,1-3H3,(H,30,31)/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VDULRHIRXATXMP-DEOSSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.13485276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N2O8P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OP(=O)(O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OP(=O)(O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.13485276 35 1 1 0 0 0 0 0 1 -1