30547 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 8 8 8 8 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 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 30 30 31 32 32 33 33 35 35 36 36 37 37 37 38 39 39 39 10 59 15 66 29 33 31 34 33 37 34 35 76 36 80 38 81 11 12 18 15 16 22 13 20 40 14 17 41 21 24 25 17 42 19 26 43 44 45 19 46 47 48 49 23 50 51 23 28 52 53 54 55 56 27 57 58 60 61 62 30 31 29 63 64 29 65 67 32 68 69 34 70 35 71 36 72 38 73 38 39 74 75 77 78 79 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 1 12 11 18 2 1 11 10 16 15 22 2 1 12 10 13 20 40 3 1 13 12 14 17 41 3 1 14 13 24 21 25 2 1 15 2 11 17 42 1 1 16 11 26 19 43 2 1 29 3 27 28 67 1 1 33 3 5 35 71 1 1 35 7 33 36 72 3 1 36 8 35 38 73 3 1 37 5 38 39 74 3 1 38 9 36 37 75 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 11.3876 10.5216 5.9945 12.2873 4.2625 13.5764 6.0022 4.274 2.5381 11.3876 11.3876 10.5216 9.6555 8.7455 10.5216 12.3338 9.6555 12.3338 12.9174 10.5376 8.7375 11.3876 9.6396 7.8187 8.7532 12.6445 6.8708 7.8021 6.8624 13.623 11.9766 13.9336 5.1304 13.2658 5.1343 4.2702 3.3984 3.4022 2.5304 11.2609 10.3916 9.9846 12.9463 9.4435 9.045 12.0828 12.8712 13.3783 13.3783 10.7556 11.1468 12.0076 11.3876 10.7676 9.2423 10.0405 8.2269 7.4288 11.9245 9.3732 8.758 8.1332 6.6662 6.2592 7.8045 9.9846 6.8612 14.037 11.3699 14.5403 5.128 5.8687 3.5357 3.3951 2.8641 6.0046 2.2225 1.9923 2.8384 3.7383 2 -2.5043 0.9957 -3.5566 2.4458 -3.55 3.6025 -1.5567 -0.55 -1.5433 -1.5043 -0.5043 -2.0043 -1.5043 -2.0112 -0.0043 -0.1996 -0.5043 -1.809 -1.0043 -3.0458 -3.0528 0.4957 -3.5736 -1.4471 -1.0112 0.7509 -1.975 -3.6025 -3.06 0.9572 1.4952 1.9077 -3.0533 2.652 -2.0533 -1.55 -3.0466 -2.0466 -3.5433 -2.4236 -1.0793 0.3057 -0.1034 0.0783 -0.612 -2.376 -2.1183 -1.419 -0.5896 -3.6262 -2.9303 0.4957 1.1157 0.4957 -4.0496 -4.0465 -0.9804 -0.965 -2.8143 -1.016 -0.3912 -1.0064 -1.3898 -2.0764 -4.2225 1.3057 -3.68 0.4957 1.3674 2.0355 -3.6733 -2.4812 -1.1222 -3.8966 -2.3546 -0.9367 -3.0052 -3.8512 -4.0814 -0.2379 -1.8512 8 8 5 5 3 3 5 5 5 8 8 5 8 8 5 3 3 3 5 4 4 10 11 12 13 14 15 16 26 26 29 30 32 33 35 36 37 38 31 34 1 22 40 41 25 2 26 30 31 3 32 34 3 72 73 74 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F0783C00000000000000000000000000000180000000346081020000000060C00000001A00000800000F54B08003020800000600880220D208000008002020000808000000481914020021002250000580000FA183C0E0FC0F8000000000000000C00006100030000180000C000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-[[(2S,5S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3S,10R,12R,13S,14S,17R)-10,13-dimethyl-3-[(2S,5S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C30H42O9/c1-15-24(33)25(34)26(35)27(38-15)39-18-8-10-28(2)17(12-18)5-6-20-21(28)13-22(31)29(3)19(9-11-30(20,29)36)16-4-7-23(32)37-14-16/h4,7,12,14-15,18-22,24-27,31,33-36H,5-6,8-11,13H2,1-3H3/t15?,18-,19+,20?,21?,22+,24+,25?,26?,27+,28-,29-,30-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 ZBAPFMPUNXTWQQ-ZSBSFZBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 546.282883 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C30H42O9 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 546.64908 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)O)C)O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)O)C)O)O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 146 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 546.282883 39 13 8 5 0 0 0 0 1 1