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276 277 278 279 280 281 282 283 284 285 286 287 288 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 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 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 1 1 1 2 3 4 5 6 7 8 8 9 10 11 11 12 13 14 14 15 16 17 18 19 20 21 22 23 24 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 57 57 57 58 58 61 62 63 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-3.7958 -4.8498 12.8885 13.1233 1.6874 2.0914 10.5526 8 8 6 6 5 5 5 5 5 8 8 6 6 8 8 5 5 8 8 8 8 5 8 8 8 5 5 5 8 5 8 5 8 5 40 40 51 52 64 65 73 74 78 79 79 82 84 85 86 89 90 93 94 99 99 100 102 102 107 110 111 112 116 117 121 126 127 130 105 107 145 146 67 66 75 77 80 85 86 188 11 93 94 91 96 98 98 102 105 101 107 116 121 122 113 114 127 123 131 137 131 133 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C5800030600000000000005801F400001E00100800000D3CE19E063ECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFCBE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxo-ethyl)-42-(3-amino-3-oxo-propyl)-18-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)methyl]-48-(1H-indol-3-ylmethyl)-21,30,36,51,57-pentaisopropyl-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxoethyl)-42-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)methyl]-48-(1H-indol-3-ylmethyl)-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6<I>S</I>,12<I>S</I>,15<I>S</I>,18<I>S</I>,21<I>S</I>,24<I>S</I>,27<I>S</I>,30<I>S</I>,33<I>S</I>,36<I>S</I>,42<I>S</I>,45<I>S</I>,48<I>S</I>,51<I>S</I>,54<I>S</I>,57<I>S</I>,60<I>S</I>)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxoethyl)-42-(3-amino-3-oxopropyl)-18-[(1<I>R</I>)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)methyl]-48-(1<I>H</I>-indol-3-ylmethyl)-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.0<SUP>6,10</SUP>]trihexacontan-33-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxoethyl)-42-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)methyl]-48-(1H-indol-3-ylmethyl)-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S,54S,57S,60S)-27,45-bis(4-azanylbutyl)-12-(2-azanyl-2-oxidanylidene-ethyl)-42-(3-azanyl-3-oxidanylidene-propyl)-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)methyl]-48-(1H-indol-3-ylmethyl)-24-methyl-18-[(1R)-1-oxidanylethyl]-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecakis(oxidanylidene)-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-keto-ethyl)-42-(3-amino-3-keto-propyl)-54-(4-hydroxybenzyl)-18-[(1R)-1-hydroxyethyl]-48-(1H-indol-3-ylmethyl)-21,30,36,51,57-pentaisopropyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaketo-24-methyl-15-methylol-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C94H144N24O26/c1-45(2)72-88(138)108-62(40-71(126)127)84(134)114-73(46(3)4)89(139)105-57(23-15-17-33-95)80(130)102-50(11)78(128)112-76(49(9)10)92(142)116-77(51(12)120)93(143)110-64(44-119)85(135)109-63(39-68(98)123)94(144)118-36-20-25-65(118)86(136)101-43-70(125)117-35-19-26-66(117)87(137)115-75(48(7)8)91(141)106-60(37-52-27-29-54(121)30-28-52)83(133)113-74(47(5)6)90(140)107-61(38-53-41-99-56-22-14-13-21-55(53)56)82(132)103-58(24-16-18-34-96)81(131)104-59(31-32-67(97)122)79(129)100-42-69(124)111-72/h13-14,21-22,27-30,41,45-51,57-66,72-77,99,119-121H,15-20,23-26,31-40,42-44,95-96H2,1-12H3,(H2,97,122)(H2,98,123)(H,100,129)(H,101,136)(H,102,130)(H,103,132)(H,104,131)(H,105,139)(H,106,141)(H,107,140)(H,108,138)(H,109,135)(H,110,143)(H,111,124)(H,112,128)(H,113,133)(H,114,134)(H,115,137)(H,116,142)(H,126,127)/t50-,51+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-,75-,76-,77-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UTMSAUDGKHSMIA-HNOQFYFQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2026.0717156 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C94H144N24O26 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2026.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)C(C)C)CC(=O)O)C(C)C)CCC(=O)N)CCCCN)CC4=CNC5=CC=CC=C54)C(C)C)CC6=CC=C(C=C6)O)C(C)C)CC(=O)N)CO)C(C)O)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)C(C)C)CC(=O)O)C(C)C)CCC(=O)N)CCCCN)CC4=CNC5=CC=CC=C54)C(C)C)CC6=CC=C(C=C6)O)C(C)C)CC(=O)N)CO)[C@@H](C)O)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 787 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2025.0683608 144 18 18 0 0 0 0 0 1 -1