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11.8295 8.4473 7.7125 8.191 8.938 8.0902 8.3139 10.6338 9.9447 10.6185 11.0123 7.918 8.3118 10.0027 9.549 11.4221 12.1112 11.4053 8.5991 12.9195 13.6086 12.0588 11.2112 10.9868 8.5991 7.1962 6.8671 6.3301 14.2144 5.3905 5.789 9.7942 7.1962 14.4002 11.7341 5.135 16.6401 15.7169 16.8343 5.4641 12.6002 10.6603 3.732 12.0632 14.826 15.9459 16.6374 2.866 11.7341 4.8059 17.1376 3.403 11.8172 11.1972 10.5772 17.8311 13.4662 3.732 13.4662 4.889 4.269 3.649 17.8395 2 2.5369 3.0909 4.3229 -5.1532 -5.1532 6.1903 -7.1532 -8.1532 -7.1532 5.3287 -5.6532 -4.1532 7.9253 -5.6532 -8.1532 7.9313 6.2022 -7.1532 -8.1532 -5.1532 4.4702 -7.1532 -5.1532 1.0437 0.5471 2.0163 -0.4529 2.1232 -0.9563 1.217 0.5404 2.9189 -0.4596 -1.9978 3.5817 1.5404 -0.9563 -2.5221 -2.5221 -1.9978 3.1256 -1.4945 4.4492 -3.607 -3.607 -4.1532 4.4522 5.3198 -5.6532 5.3227 6.1843 -6.6532 -7.1532 -5.6532 -6.6532 6.1932 -5.1532 -6.6532 7.0608 -7.1532 -6.6532 7.0638 5.3317 6.1992 -6.6532 -5.1532 -7.1532 -5.6532 4.4672 -6.6532 -5.1532 -5.6532 -4.1532 -4.1532 0.2053 1.9268 -0.0194 2.2164 -1.3841 0.7175 1.5298 1.1222 0.4304 2.4368 -0.3543 -1.043 2.0785 1.8483 1.0022 -1.0553 -0.3702 -1.936 -2.6211 -2.3037 3.7322 3.2538 2.519 -0.9588 -1.1824 -2.0302 5.0602 4.6596 -4.1883 -3.4939 -3.4939 -4.1883 -4.4621 4.9131 3.8413 4.2419 5.3179 -5.0332 4.7118 5.1124 6.4959 6.7203 5.8727 -7.2732 -7.4632 -5.0332 -6.3431 5.6554 -5.0455 -5.7358 -6.3431 -8.4632 7.0589 -7.4632 -7.2732 7.0656 4.7938 5.6632 -3.8432 -6.3431 -4.8431 -7.4632 -5.0332 8.4632 4.2534 3.8569 -6.3431 -8.4632 -4.8431 7.9331 -5.0332 -4.1532 -3.5332 -4.1532 6.7401 -6.8432 -8.4632 -5.4632 -4.1532 -3.5332 -4.1532 3.9342 -6.8432 -4.5332 5 6 6 5 6 6 6 5 6 5 5 5 6 5 5 6 5 6 6 5 5 5 5 6 5 5 6 6 6 6 5 23 24 25 26 27 28 31 33 34 45 47 48 51 52 53 54 55 57 58 59 60 61 62 63 64 65 66 67 69 70 71 35 74 75 76 77 78 40 41 2 3 50 3 6 7 56 8 5 6 12 14 8 15 68 16 17 72 18 19 21 73 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1900 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000000000000000000000000000001A2000000346891220000120060800000001A00000800000F14B0800302080000060080022042000000000020000000080000000811100200010022400005C0000F0003C0E0FC0F8000000000000000C00004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-en-16-yl]oxy]-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl]oxy]-6-methyloxane-3,4,5-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-2-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-4-hydroxy-2-(hydroxymethyl)-6-[[(1<I>S</I>,2<I>S</I>,4<I>S</I>,6<I>R</I>,7<I>S</I>,8<I>R</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>,16<I>S</I>)-6-hydroxy-7,9,13-trimethyl-6-[(3<I>R</I>)-3-methyl-4-[(2<I>R</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]oxybutyl]-5-oxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icos-18-en-16-yl]oxy]-5-[(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-3-yl]oxy-6-methyloxane-3,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-butyl]-7,9,13-trimethyl-6-oxidanyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-en-16-yl]oxy]-2-methylol-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,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-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LVTJOONKWUXEFR-UEZXSUPNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1048.54542430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C51H84O22 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1049.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 346 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1048.54542430 73 31 31 0 0 0 0 0 1 -1