70398367 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 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 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 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 31 32 32 32 11 44 14 45 15 46 16 47 17 52 19 53 20 54 33 72 33 12 18 42 13 14 17 13 15 34 35 36 16 37 16 38 39 40 41 19 20 43 48 49 50 51 22 24 25 55 23 56 57 28 29 58 59 60 61 62 63 27 30 31 32 33 64 30 65 31 66 67 68 69 70 71 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 11 1 14 13 17 2 1 12 10 13 15 34 1 1 14 2 16 11 37 2 1 15 3 12 16 38 1 1 16 4 14 15 39 1 1 27 26 32 33 64 3 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 1.769 0.5369 2.269 0.5369 3.769 6.5991 5.7331 4.7025 5.5685 4.001 2.269 3.135 3.135 1.403 2.269 1.403 2.769 4.8671 5.7331 4.8671 2.9705 3.8365 3.8365 2.9705 2.1044 3.8365 3.8365 2.9705 4.7025 2.9705 4.7025 2.9705 4.7025 3.672 3.7456 3.3471 1.403 2.8059 1.403 2.8766 2.1864 4.001 4.3301 2.079 0 1.732 0.5369 5.3346 6.1316 4.655 4.2565 4.079 7.136 5.7331 3.5074 4.0485 4.4471 2.3505 2.9705 3.5905 2.4144 1.5675 1.7944 3.2996 2.4335 5.2394 2.4335 5.2394 3.2805 2.4335 2.6605 5.2394 4.176 3.31 0.31 1.31 4.176 1.81 3.31 14.4066 12.9066 1.31 3.31 1.81 2.81 2.81 1.31 1.81 4.176 1.81 1.31 2.81 8.4066 8.9066 9.9066 7.4066 8.9066 11.9066 12.9066 10.4066 10.4066 11.4066 11.4066 13.4066 13.4066 2.12 2.7023 3.3926 3.43 1 1.19 4.7866 4.3881 0.69 2.12 4.713 3 0 0.69 0.8351 0.8351 3.3926 2.7023 4.713 1.5 3.93 8.0966 8.324 9.0143 7.4066 6.7866 7.4066 9.4435 9.2166 8.3697 12.5966 10.0966 10.0966 11.7166 11.7166 13.9435 13.7166 12.8697 14.7166 6 6 6 6 5 8 8 8 8 3 8 8 11 12 14 15 16 23 23 26 26 27 28 29 1 10 2 3 4 28 29 30 31 32 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 465 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3C00000000000000000000000000000000000000306000000000000000010000001E00100800000D7CE19806320882C00200880220D208000200002000000888810800880B303280951084600027D001998807F8F8F78EC000000000000000C28002940010A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R,4S,5S)-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-(4-isobutylphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R,4S,5S)-5-[1,3-bis(oxidanyl)propan-2-ylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2S,3R,4S,5S)-5-[(2-hydroxy-1-methylol-ethyl)amino]-1-methylol-cyclohexane-1,2,3,4-tetrol;2-(4-isobutylphenyl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O2.C10H21NO7/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h4-7,9-10H,8H2,1-3H3,(H,14,15);5-9,11-18H,1-4H2/t;6-,7-,8+,9-,10-/m.0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QKCGQPADBZQCMK-IHJVAYMGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.26248182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H39NO9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 191 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.26248182 33 6 5 1 0 0 0 0 2 -1