23703990 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 11 8 8 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 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 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 11 -1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 29 29 30 30 31 32 32 32 33 33 33 34 34 34 35 36 36 36 37 37 37 38 38 38 38 39 40 40 40 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 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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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 2 13.2013 11.5263 10.6603 12.0263 14.1244 13.3923 4.5981 8.0622 6.3301 2.866 2 12.8923 12.3923 11.5263 11.8923 11.5833 12.8923 11.5263 9.7942 13.2583 9.7942 10.6603 13.7583 12.8923 13.8434 13.7583 8.9282 12.3923 12.0263 13.2583 12.3923 8.9282 12.3923 8.0622 8.9282 7.1962 5.4641 6.3301 11.1603 4.5981 3.732 2.866 3.732 12.8923 2.866 8.0622 7.1962 5.4641 3.732 3.732 4.5981 2.866 4.5981 11.2859 11.9571 11.2733 11.0169 12.1562 11.5263 10.5304 13.7953 9.2573 11.0588 10.2617 14.3689 13.9704 13.6518 14.433 14.035 13.9704 14.3689 9.4651 12.3923 11.4893 13.7953 12.7023 12.9292 12.0823 9.2382 8.3913 8.6182 11.9174 11.9174 9.1403 9.5388 6.6592 6.001 6.8671 5.3342 10.8503 10.6233 11.4703 14.6613 4.269 14.0123 2.2554 2.654 4.4682 2.654 2.2554 12.3554 13.2023 13.4292 7.7522 7.5252 8.3722 6.5762 7.1962 7.8162 4.8441 5.4641 6.0841 3.732 3.112 3.732 4.352 5.7932 4.8101 5.2087 5.2181 4.5981 3.9781 6.1354 -0.4523 0.6354 1.1354 -2.9034 0.1354 -5.2694 2.6354 2.6354 2.6354 5.6354 4.1354 -1.4034 0.1354 1.6354 -1.4034 -0.4523 -2.4034 2.6354 1.6354 0.6354 2.6354 3.1354 -2.9034 -4.4034 -1.7124 -3.9034 1.1354 2.1354 -3.9034 1.6354 3.1354 3.1354 -5.2694 1.6354 0.1354 1.1354 1.1354 1.6354 -4.4034 1.6354 1.1354 1.6354 3.1354 -6.1354 2.6354 -0.3646 0.1354 0.1354 4.1354 0.1354 4.6354 4.6354 5.6354 -1.5323 -2.02 0.0846 -0.7045 -1.9784 3.2554 2.0604 0.9454 2.3254 3.6104 3.6104 -3.0111 -2.3208 -2.3021 -1.904 -1.1228 -4.486 -3.7957 0.8254 2.7554 -3.5934 1.9454 2.5985 3.4454 3.6724 3.6724 3.4454 2.5985 -4.8709 -5.668 -0.4472 0.2431 0.8254 0.8254 1.9454 2.0604 -3.8665 -4.7134 -4.9403 0.4454 0.8254 -5.2694 1.7431 1.0528 3.5604 3.2181 2.5278 -6.4454 -6.6724 -5.8254 0.1724 -0.6746 -0.9015 0.1354 -0.4846 0.1354 0.1354 -0.4846 0.1354 4.7554 0.1354 -0.4846 0.1354 2.9454 4.0528 4.7431 5.6354 6.2554 5.6354 5 5 5 6 5 5 5 5 5 5 6 5 6 6 6 5 5 6 13 14 15 18 19 20 21 22 25 28 30 37 38 39 41 42 44 50 26 2 4 59 32 61 6 33 7 36 40 48 49 10 90 51 99 52 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C20000000000000000000000000000120000000244891000000000000000000001A00000800000D54A080020208000006008800A0D2080000000020000008080100000811141600210022500005E0000F3003C8ECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-2-oxanyl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyl-2-oxanyl]butanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2<I>R</I>)-2-[(2<I>R</I>,5<I>S</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>S</I>,4<I>S</I>,6<I>R</I>)-6-[(3<I>S</I>,5<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,15<I>R</I>)-3-[(2<I>R</I>,5<I>R</I>,6<I>S</I>)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5<SUP>7</SUP>.3<SUP>5</SUP>]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-oxidanyl-oxan-2-yl]-3,10,12-trimethyl-15-oxidanyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-4-methyl-3-oxidanyl-5-oxidanylidene-octan-2-yl]-5-methyl-oxan-2-yl]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-2-hydroxy-4-keto-1,3-dimethyl-heptyl]-5-methyl-tetrahydropyran-2-yl]butyrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C42H70O11.Na/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);/q;+1/p-1/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YPZYGIQXBGHDBH-UZHRAPRISA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 772.47375729 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C42H69NaO11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 773.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 164 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 772.47375729 54 18 18 0 0 0 0 0 2 -1