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4.5098 4.8802 12.0632 3.422 3.1951 4.042 5.1541 6.001 5.7741 11.2942 11.9142 11.2942 -1.4704 1.5296 0.9955 -1.4704 1.5296 3.0296 4.0014 3.1966 -1.3365 -3.4704 -0.4704 1.5296 3.0296 4.9704 -4.4704 -0.4704 0.0296 0.0296 1.0296 -0.4704 3.0296 0.0296 1.5296 2.5296 1.5296 -1.9704 2.5296 -0.4704 1.0296 -0.4704 0.7367 -2.9704 1.0296 0.0296 -3.4704 0.0296 -2.9704 1.0296 -1.9704 2.5296 3.5296 -0.4704 2.0296 1.7634 1.0296 -1.3365 4.1044 1.5296 -1.4704 0.8238 -4.9704 -4.9704 -1.3365 -0.7804 -0.5904 0.7196 -0.9454 -0.9454 -0.5904 0.9926 2.1848 0.9096 -1.3504 2.0546 -1.0074 -0.7804 0.0665 1.6496 0.2983 1.1751 1.1751 -3.5904 0.1372 -0.5531 -3.7804 0.3396 -2.8628 -3.5531 1.6496 -1.3504 2.9926 3.8396 4.0665 1.4339 0.0665 -0.7804 -1.0074 2.5665 2.3396 1.4927 2.2383 1.4534 1.5665 0.7196 0.4926 -1.0265 -1.8734 -1.6465 0.9926 1.8396 2.0665 -0.9335 -1.1604 -2.0074 -3.1604 0.6116 0.2412 1.0359 -0.1604 -4.4335 -5.2804 -5.5074 -5.5074 -5.2804 -4.4335 -1.9565 -1.3365 -0.7165 3 6 5 5 5 5 5 6 6 5 6 6 6 6 5 6 5 5 16 17 18 19 21 22 23 24 25 26 27 29 30 32 35 36 38 39 1 28 3 2 41 42 43 61 45 1 44 2 9 10 15 11 48 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C00000000000000000000000000000120000000244800000000000000000000001E00000800000D7CF18007020803000600080080900800000000000000000001080000131016008000264000072000170001CAECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-9-hydroxy-6-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,2<I>R</I>,5<I>R</I>,6<I>S</I>,7<I>S</I>,9<I>R</I>,11<I>R</I>,13<I>R</I>,14<I>R</I>)-8-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-9-oxidanyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31?,32-,34+,36-,37-,38-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NKLGIWNNVDPGCA-AOTCXZJYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 759.44050575 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C38H65NO14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 759.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@](C([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 189 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 759.44050575 53 18 17 1 0 0 0 0 1 -1