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8.6409 9.2671 8.4193 8.643 8.4213 11.5716 12.2879 11.7822 8.2367 8.6517 11.7365 12.3517 11.727 10.7039 11.5526 11.773 11.314 10.9149 10.1573 9.3591 11.5524 8.8474 7.997 7.7832 7.8191 7.2088 7.8383 9.4651 8.9282 8.5991 7.2622 6.3301 6.001 7.5252 9.2573 6.6592 4.5981 6.001 11.1972 4.5981 10.6603 6.8671 8.3913 9.2573 5.252 4.8535 4.5981 3.1951 12.0632 3.732 7.8501 7.4516 4.5981 12.0632 10.3312 3.1951 6.3301 2.866 2.866 8.5991 5.4641 2.31 1.4631 1.69 3.1951 2 -1.6941 6.5854 6.058 -1.6941 -3.6941 -4.6941 -4.1941 -1.6941 -5.1941 -4.1941 -0.6941 -2.1941 -3.1941 -4.6941 -1.1941 -6.6941 -4.1941 -7.6941 0.3059 -7.6941 -6.1941 -7.1941 -6.1941 3.0061 1.4612 2.5027 0.9369 4.0061 2.5027 -0.148 1.4612 0.9369 2.9994 4.5027 -0.6941 5.5442 4.5164 3.1835 -0.148 1.9645 3.9994 6.0754 3.8362 5.558 6.0611 -0.1403 -1.0102 7.1459 7.1604 7.6992 8.0041 7.1305 -2.1941 -3.1941 -3.6941 -3.1941 -2.1941 -2.6941 -3.1941 -1.5441 -4.6941 -2.6941 -1.1941 -5.1941 -1.6941 -6.1941 -6.1941 -6.6941 -0.1941 -4.6941 -6.6941 -5.6941 -6.1941 -4.6941 -5.6941 -4.1941 2.0749 0.5176 2.4037 3.0888 0.88 1.5743 1.523 0.8379 3.1047 2.416 -1.0031 5.1023 3.9319 4.6202 2.5734 3.2936 3.7937 -0.0349 -0.7293 2.5003 2.2766 1.4288 4.3073 3.2252 3.7309 4.4472 6.1554 5.4735 -0.7603 -0.1355 0.4797 -1.3243 -1.5447 -0.696 7.0519 7.7433 8.1767 8.1706 7.2053 8.3224 8.5362 7.6859 7.7504 7.1209 6.5106 -2.5041 -3.8141 -4.0041 -1.5777 -3.5441 -3.5041 -5.0041 -4.3841 -4.5041 -3.3141 -0.8841 -5.5041 -1.0741 -6.8141 -0.3841 -5.8841 -7.0041 0.3885 -0.3018 -4.0741 -2.8841 -5.0041 -0.5741 -6.1115 -6.8018 -6.3141 -6.3841 -8.0041 -6.5041 0.9259 -4.0741 -6.3141 -8.0041 -6.8141 -3.6572 -3.8841 -4.7311 -7.5041 -6.8141 5 5 6 6 6 5 5 5 5 6 5 6 5 6 6 5 5 5 6 5 5 5 6 5 6 6 6 5 24 25 26 27 28 35 36 42 53 54 55 56 57 58 59 61 62 63 64 65 66 67 68 70 72 73 74 75 38 40 77 78 43 1 88 2 1 5 6 7 60 126 10 5 13 69 14 15 16 71 18 10 21 22 76 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468D1A20000000000C00000001A00000800000F54B080030208000006008802A0D2080200000020000000080140000811101600010422400005E0000F0003CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-6-[[(3<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-8<I>a</I>-hydroxy-4,4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-heptamethyl-8-oxo-2,3,4<I>a</I>,5,6,7,9,10,12,12<I>a</I>,14,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-3-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3,4-dihydroxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-oxidanyl-8-oxidanylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-8-keto-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C53H84O23/c1-21-30(57)33(60)36(63)44(70-21)74-38-35(62)32(59)24(19-54)71-41(38)53(69)40(65)39(75-45-37(64)34(61)31(58)25(20-55)72-45)46(76-42(53)43(66)67)73-29-12-13-49(6)26(48(29,4)5)11-14-50(7)27(49)10-9-22-23-17-47(2,3)15-16-52(23,68)28(56)18-51(22,50)8/h9,21,23-27,29-42,44-46,54-55,57-65,68-69H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24+,25+,26-,27+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,44-,45-,46+,49-,50+,51+,52+,53+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XSSFPLKELZKAKU-AYCCKXKCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1088.54033892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C53H84O23 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1089.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C(C(O1)OC2C(C(C(OC2C3(C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(=O)C8(C7CC(CC8)(C)C)O)C)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)CO)O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2[C@@]3([C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC(=O)[C@@]8([C@H]7CC(CC8)(C)C)O)C)C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)CO)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 382 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1088.54033892 76 28 28 0 0 0 0 0 1 -1