70631415 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 38 15 51 19 56 26 62 26 7 9 11 27 8 12 28 10 29 10 30 31 32 33 14 34 35 13 36 15 37 18 39 16 40 17 19 41 20 42 43 21 44 45 46 22 47 48 23 49 50 24 52 53 25 54 55 57 58 59 26 60 61 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 2 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 6 7 11 9 27 2 1 7 6 12 8 28 2 1 8 1 7 10 29 1 1 15 2 16 13 40 2 1 16 15 17 19 41 3 1 12 7 36 13 37 15 2 1 14 11 39 18 21 44 1 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 10.3299 8.5698 12.0339 2.5896 2.0544 7.7608 8.5698 9.3788 8.0698 9.0698 6.8097 8.5698 9.4358 6.0666 9.4358 10.3018 10.3018 5.1155 11.1679 11.1679 4.9076 11.1679 3.9565 12.0339 3.7486 2.7976 7.3224 9.1222 9.4758 7.4633 8.1346 9.005 9.6762 7.1008 6.3211 8.0328 9.9727 10.7906 6.1955 8.8989 9.7649 10.0898 9.6912 4.6548 10.7693 11.5664 11.3799 11.7784 5.5272 4.9939 8.5698 10.9558 10.5573 3.3369 3.8702 12.5708 12.3439 12.5708 11.7239 4.3682 3.8349 2 -2.5016 0.7772 0.7772 0.6908 -0.9565 -2.8106 -2.2228 -2.8106 -3.7617 -3.7617 -2.5016 -1.2228 -0.7228 -3.1707 0.2772 0.7772 1.7772 -2.8617 0.2772 2.2772 -1.8836 3.2772 -1.5745 3.7772 -0.5964 -0.2874 -3.249 -1.9414 -2.1982 -3.8906 -4.3783 -4.3783 -3.8906 -1.9542 -2.1199 -0.9128 -1.0328 -2.9165 -3.7772 -0.0328 1.0872 2.3598 1.6695 -3.2766 -0.1978 -0.1978 1.6946 2.3848 -1.8619 -1.2696 1.3972 3.8598 3.1695 -1.5962 -2.1885 0.4672 3.2402 4.0872 4.3141 -0.5748 0.0176 0.8824 6 5 6 5 3 6 7 8 15 16 11 12 1 2 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 446 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A08002020800000200880020D2080000000020000008080100000800141200010000500005C00008100388C0800E8000000000000000000000000000000080000C000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2S,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-(hydroxymethyl)oct-1-enyl]cyclopentyl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2S,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-(hydroxymethyl)oct-1-enyl]cyclopentyl]-5-heptenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-7-[(1<I>R</I>,2<I>S</I>,3<I>R</I>)-3-hydroxy-2-[(<I>E</I>,3<I>R</I>)-3-hydroxy-4-(hydroxymethyl)oct-1-enyl]cyclopentyl]hept-5-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2S,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-(hydroxymethyl)oct-1-enyl]cyclopentyl]hept-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2S,3R)-2-[(E,3R)-4-(hydroxymethyl)-3-oxidanyl-oct-1-enyl]-3-oxidanyl-cyclopentyl]hept-5-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2S,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methylol-oct-1-enyl]cyclopentyl]hept-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O5/c1-2-3-8-17(15-22)19(23)14-12-18-16(11-13-20(18)24)9-6-4-5-7-10-21(25)26/h4,6,12,14,16-20,22-24H,2-3,5,7-11,13,15H2,1H3,(H,25,26)/b6-4-,14-12+/t16-,17?,18+,19+,20+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MWJUWIHETIGAEM-VMFMBGJWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.25627424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H36O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CO)C(C=CC1C(CCC1O)CC=CCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CO)[C@@H](/C=C/[C@@H]1[C@H](CC[C@H]1O)C/C=C\CCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.25627424 26 5 4 1 2 2 0 0 1 -1