71223776 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 79 80 81 16 15 15 15 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 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 8 8 9 10 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 28 28 29 29 29 30 30 31 31 32 32 32 33 33 34 35 36 37 37 37 35 36 5 62 63 6 65 66 10 76 77 14 17 16 26 70 26 30 34 36 16 17 19 20 14 16 21 38 15 39 18 22 40 24 41 23 42 43 44 45 46 47 48 49 50 51 52 53 54 55 25 56 57 26 58 59 27 60 61 28 64 29 67 30 68 69 31 71 32 33 72 73 74 34 75 35 78 37 79 80 81 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 13 14 21 16 38 2 1 14 5 15 13 39 2 1 15 14 22 18 40 2 1 17 6 24 12 41 2 1 30 10 29 31 71 1 1 27 25 64 28 29 67 1 1 31 30 32 33 75 34 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 79 80 81 13.5596 7.9996 2.5896 8.4463 7.2564 3.3328 6.7212 5.6507 6.186 9.3974 13.0596 5.027 5.5622 6.3054 6.0975 5.7702 4.2839 6.8406 5.6961 4.3579 4.6112 5.1464 6.6327 4.4918 7.3758 5.4428 7.1679 7.9111 8.8621 9.6053 10.5563 10.7642 11.2995 12.2505 12.5596 13.8686 14.8196 5.4333 6.7661 5.6367 3.8231 7.4155 7.1692 6.1569 6.111 5.2354 3.8971 3.943 4.8186 4.4196 4.0215 4.8028 4.9548 4.5568 5.338 6.0578 6.3042 4.4055 3.8722 7.9507 7.7044 8.5892 7.8707 6.5783 2 2.7186 7.7822 9.3507 8.5711 6.2404 9.0156 11.3707 10.8932 10.1578 11.1706 8.3174 7.9856 12.1951 14.628 15.4093 15.0112 -3.5254 0.5164 4.2222 -5.7126 1.1856 3.5531 2.8329 6.1274 4.4801 -5.4035 -5.0643 3.193 1.5457 0.8766 -0.1016 2.5238 3.8621 -0.7707 3.9361 2.4498 1.2367 -0.4106 -1.7489 4.8402 -2.418 5.1493 -3.3961 -4.0653 -3.7563 -4.4254 -4.1164 -3.1382 -4.7855 -4.4765 -3.5254 -4.4765 -4.7855 0.9392 0.4617 0.3133 4.277 -1.003 -0.2449 3.5212 4.3969 4.351 2.8647 1.9891 2.035 1.8263 1.0451 0.647 0.1791 -0.6022 -1.0003 -1.5166 -2.2746 5.4542 4.8619 -2.6503 -1.8922 0.708 -0.09 -3.5877 4.0306 4.8287 -4.6717 -3.3746 -3.2088 6.319 -4.617 -3.2671 -2.5318 -3.0093 -5.3919 -6.319 -5.2977 -3.0238 -5.3752 -4.9771 -4.1958 8 8 8 8 5 5 6 5 5 8 1 1 11 11 13 14 15 17 30 34 35 36 34 36 21 5 22 6 10 35 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 781 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3803400000000000000000000000000160000000000000000000000000018000001E04000820100F1CA5D602A28912081308AC03A4F24C0082F0A0610A38088815102018080416A0010000500005E000A8800788EEE4AF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6R,7S,8S,12Z,15S,16E)-4,4,6,8,16-pentamethyl-17-(2-methylthiazol-4-yl)-5-oxo-3,7,15-tris(phosphanyloxy)heptadeca-12,16-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6R,7S,8S,12Z,15S,16E)-4,4,6,8,16-pentamethyl-17-(2-methyl-4-thiazolyl)-5-oxo-3,7,15-triphosphinooxyheptadeca-12,16-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>,6<I>R</I>,7<I>S</I>,8<I>S</I>,12<I>Z</I>,15<I>S</I>,16<I>E</I>)-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-3,7,15-tris(phosphanyloxy)heptadeca-12,16-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6R,7S,8S,12Z,15S,16E)-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-3,7,15-tris(phosphanyloxy)heptadeca-12,16-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6R,7S,8S,12Z,15S,16E)-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxidanylidene-3,7,15-tris(phosphanyloxy)heptadeca-12,16-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6R,7S,8S,12Z,15S,16E)-5-keto-4,4,6,8,16-pentamethyl-17-(2-methylthiazol-4-yl)-3,7,15-triphosphinooxy-heptadeca-12,16-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H44NO6P3S/c1-16(24(33-36)18(3)25(30)26(5,6)22(32-35)14-23(28)29)11-9-7-8-10-12-21(31-34)17(2)13-20-15-37-19(4)27-20/h8,10,13,15-16,18,21-22,24H,7,9,11-12,14,34-36H2,1-6H3,(H,28,29)/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NITRVSNENXIUKJ-QJKGZULSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.21022029 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H44NO6P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=CS1)C=C(C)C(CC=CCCCC(C)C(C(C)C(=O)C(C)(C)C(CC(=O)O)OP)OP)OP SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=CS1)/C=C(\C)/[C@H](C/C=C\CCC[C@H](C)[C@@H]([C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)OP)OP)OP Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.21022029 37 5 5 0 2 2 0 0 1 -1