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3.8637 5.0305 4.4766 4.4814 3.1049 3.9165 1.4636 4.0587 5.3796 1.1375 0.5386 3.5587 0.5321 0.5727 0.5727 1.1927 -2.0567 -3.5803 -2.5555 1.5992 -1.1017 3.9756 3.7487 2.9018 -1.6306 -2.3606 -2.2779 -3.4748 -4.1814 -2.7583 -2.3349 -2.1443 -3.0001 -3.6768 -3.7644 -0.4022 -3.4129 -1.6736 -0.7986 -0.7425 -4.905 -1.7381 -4.294 -4.8352 -4.1453 -3.2536 -3.0474 -5.3796 8 8 5 6 6 6 6 8 8 6 6 6 8 8 8 6 6 8 8 8 18 18 21 23 27 29 30 32 32 33 37 39 41 41 43 44 48 49 51 53 35 43 56 2 62 42 69 35 41 34 5 76 43 49 51 9 54 53 55 55 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00400000000000000000000000000162C0000030000000000000005801F000001E04100800000C7CE5DE06B2C1F3C99208A8032572540082D220610A300899B1B864980B70F6E091B194600866B600F9C807BA9DC28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methyl-propyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,14<I>R</I>,18<I>S</I>,20<I>S</I>,23<I>S</I>,28<I>S</I>,31<I>S</I>,34<I>R</I>)-28-[(2<I>R</I>)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1<I>S</I>)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.0<SUP>3,11</SUP>.0<SUP>4,9</SUP>.0<SUP>16,20</SUP>]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,14R,18S,20S,23S,28S,31S,34R)-23,31-dimethyl-28-[(2R)-2-methyl-2,3-bis(oxidanyl)propyl]-18-oxidanyl-34-[(1S)-1-oxidanylethyl]-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methyl-propyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPKZJLCSROULON-QKGLWVMZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 788.31632555 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H48N8O11S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 788.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)C)[C@H](C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 788.31632555 55 10 10 0 0 0 0 0 1 -1