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5 6 6 5 6 6 6 5 5 6 5 5 6 5 5 6 5 6 5 5 6 5 6 6 6 5 21 22 23 24 25 26 27 29 41 44 46 51 52 53 54 55 56 58 59 60 61 63 64 65 66 67 36 39 69 42 70 71 40 72 2 50 3 2 7 8 57 9 7 13 14 62 15 13 18 19 68 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1970 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E000000000000000000000000000001200000003468D1820480000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140000811101600010422400005E0000F0003CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,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]oxy-3,4-dihydroxy-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3-hydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-5-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-3,4-dihydroxy-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3-hydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</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]oxy-3,4-dihydroxy-6-[[(1<I>S</I>,3<I>S</I>,4<I>S</I>,6<I>S</I>,10<I>R</I>,11<I>R</I>,14<I>S</I>,16<I>R</I>,19<I>R</I>,20<I>S</I>,21<I>R</I>)-3-hydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-23-oxo-22-oxahexacyclo[19.2.1.0<SUP>1,6</SUP>.0<SUP>7,20</SUP>.0<SUP>10,19</SUP>.0<SUP>11,16</SUP>]tetracos-7-en-14-yl]oxy]oxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3-hydroxy-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]oxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-4-(hydroxymethyl)-4,11,15,15,19,20-hexamethyl-3-oxidanyl-23-oxidanylidene-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]-5-[(2S,3R,4S,5S,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]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,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]oxy-3,4-dihydroxy-6-[[(1S,3S,4S,6S,10R,11R,14S,16R,19R,20S,21R)-3-hydroxy-23-keto-4,11,15,15,19,20-hexamethyl-4-methylol-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C48H74O20/c1-19-28(52)30(54)34(58)39(62-19)67-36-31(55)29(53)22(17-49)63-40(36)68-37-33(57)32(56)35(38(59)60)66-41(37)64-26-11-12-45(5)23(43(26,2)3)10-13-46(6)24(45)9-8-20-21-14-44(4,18-50)25(51)15-48(21)16-27(47(20,46)7)65-42(48)61/h8,19,21-37,39-41,49-58H,9-18H2,1-7H3,(H,59,60)/t19-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,39-,40-,41+,44-,45-,46+,47-,48-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOTJQSJWLYNGGC-VIAGKSQISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 970.47734475 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C48H74O20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 971.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(C8CC9(C7CC(C(C9)O)(C)CO)C(=O)O8)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6([C@H]8C[C@@]9([C@H]7C[C@@]([C@H](C9)O)(C)CO)C(=O)O8)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 321 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 970.47734475 68 26 26 0 0 0 0 0 1 -1