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168 172 176 177 181 182 185 187 188 190 192 203 204 122 123 214 215 228 229 101 102 247 110 256 120 122 121 268 123 128 132 16 136 137 143 141 140 141 299 302 155 157 319 169 328 166 28 176 177 186 187 188 193 358 194 189 189 196 197 212 211 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D3CE5DE06BECEF3C99200A803B5F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BDDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,10S,13R,17S,23S,29S,32S,35R,38S,41S,44S,47S,50R,53S,56R,62S,65S,68S,71S,74S,77S,80R,83S,89S,92S,95S)-29,41,44-tris(2-amino-2-oxo-ethyl)-71,77-bis[(1R)-1-hydroxyethyl]-4,47,53-tris(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-92-(1H-indol-3-ylmethyl)-62,65-diisobutyl-38,74,95-triisopropyl-10,68-dimethyl-23,89-bis[(1S)-1-methylpropyl]-3,6,9,12,16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,88,91,94,97-triacontaoxo-a,3a,4a,7a,8a,99-hexathia-2,5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontazahexacyclo[48.47.4.413,56.435,80.017,21.083,87]nonahectan-7-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,10S,13R,17S,23S,29S,32S,35R,38S,41S,44S,47S,50R,53S,56R,62S,65S,68S,71S,74S,77S,80R,83S,89S,92S,95S)-29,41,44-tris(2-amino-2-oxoethyl)-23,89-bis[(2S)-butan-2-yl]-71,77-bis[(1R)-1-hydroxyethyl]-4,47,53-tris(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-92-(1H-indol-3-ylmethyl)-10,68-dimethyl-62,65-bis(2-methylpropyl)-3,6,9,12,16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,88,91,94,97-triacontaoxo-38,74,95-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontazahexacyclo[48.47.4.413,56.435,80.017,21.083,87]nonahectan-7-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1<I>R</I>,4<I>S</I>,7<I>S</I>,10<I>S</I>,13<I>R</I>,17<I>S</I>,23<I>S</I>,29<I>S</I>,32<I>S</I>,35<I>R</I>,38<I>S</I>,41<I>S</I>,44<I>S</I>,47<I>S</I>,50<I>R</I>,53<I>S</I>,56<I>R</I>,62<I>S</I>,65<I>S</I>,68<I>S</I>,71<I>S</I>,74<I>S</I>,77<I>S</I>,80<I>R</I>,83<I>S</I>,89<I>S</I>,92<I>S</I>,95<I>S</I>)-29,41,44-tris(2-amino-2-oxoethyl)-23,89-bis[(2<I>S</I>)-butan-2-yl]-71,77-bis[(1<I>R</I>)-1-hydroxyethyl]-4,47,53-tris(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-92-(1<I>H</I>-indol-3-ylmethyl)-10,68-dimethyl-62,65-bis(2-methylpropyl)-3,6,9,12,16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,88,91,94,97-triacontaoxo-38,74,95-tri(propan-2-yl)-<I>a</I>,3<I>a</I>,4<I>a</I>,7<I>a</I>,8<I>a</I>,99-hexathia-2,5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontazahexacyclo[48.47.4.4<SUP>13,56</SUP>.4<SUP>35,80</SUP>.0<SUP>17,21</SUP>.0<SUP>83,87</SUP>]nonahectan-7-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,10S,13R,17S,23S,29S,32S,35R,38S,41S,44S,47S,50R,53S,56R,62S,65S,68S,71S,74S,77S,80R,83S,89S,92S,95S)-29,41,44-tris(2-amino-2-oxoethyl)-23,89-bis[(2S)-butan-2-yl]-71,77-bis[(1R)-1-hydroxyethyl]-4,47,53-tris(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-92-(1H-indol-3-ylmethyl)-10,68-dimethyl-62,65-bis(2-methylpropyl)-3,6,9,12,16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,88,91,94,97-triacontaoxo-38,74,95-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontazahexacyclo[48.47.4.413,56.435,80.017,21.083,87]nonahectan-7-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,10S,13R,17S,23S,29S,32S,35R,38S,41S,44S,47S,50R,53S,56R,62S,65S,68S,71S,74S,77S,80R,83S,89S,92S,95S)-29,41,44-tris(2-azanyl-2-oxidanylidene-ethyl)-23,89-bis[(2S)-butan-2-yl]-4,47,53-tris(hydroxymethyl)-32-[(4-hydroxyphenyl)methyl]-92-(1H-indol-3-ylmethyl)-10,68-dimethyl-62,65-bis(2-methylpropyl)-71,77-bis[(1R)-1-oxidanylethyl]-3,6,9,12,16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,88,91,94,97-triacontakis(oxidanylidene)-38,74,95-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontazahexacyclo[48.47.4.413,56.435,80.017,21.083,87]nonahectan-7-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,10S,13R,17S,23S,29S,32S,35R,38S,41S,44S,47S,50R,53S,56R,62S,65S,68S,71S,74S,77S,80R,83S,89S,92S,95S)-29,41,44-tris(2-amino-2-keto-ethyl)-32-(4-hydroxybenzyl)-71,77-bis[(1R)-1-hydroxyethyl]-92-(1H-indol-3-ylmethyl)-62,65-diisobutyl-38,74,95-triisopropyl-3,6,9,12,16,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,88,91,94,97-triacontaketo-10,68-dimethyl-4,47,53-trimethylol-23,89-bis[(1S)-1-methylpropyl]-a,3a,4a,7a,8a,99-hexathia-2,5,8,11,14,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontazahexacyclo[48.47.4.413,56.435,80.017,21.083,87]nonahectan-7-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C132H200N34O41S6/c1-19-62(13)102-131(206)165-35-23-27-90(165)92(173)45-137-84-51-208-209-52-85-120(195)152-83(50-169)118(193)154-86-53-210-212-55-88(155-117(192)82(49-168)151-110(185)73(33-34-98(179)180)143-106(181)64(15)140-119(84)194)123(198)160-99(59(7)8)126(201)150-77(40-69-44-136-72-26-22-21-25-71(69)72)114(189)162-103(63(14)20-2)132(207)166-36-24-28-91(166)125(200)156-89(124(199)163-105(67(18)171)130(205)161-101(61(11)12)128(203)164-104(66(17)170)129(204)141-65(16)107(182)144-75(38-58(5)6)111(186)145-74(37-57(3)4)108(183)138-46-96(177)142-85)56-213-211-54-87(121(196)146-76(39-68-29-31-70(172)32-30-68)112(187)147-78(41-93(133)174)109(184)139-47-97(178)158-102)157-127(202)100(60(9)10)159-115(190)80(43-95(135)176)148-113(188)79(42-94(134)175)149-116(191)81(48-167)153-122(86)197/h21-22,25-26,29-32,44,57-67,73-91,99-105,136-137,167-172H,19-20,23-24,27-28,33-43,45-56H2,1-18H3,(H2,133,174)(H2,134,175)(H2,135,176)(H,138,183)(H,139,184)(H,140,194)(H,141,204)(H,142,177)(H,143,181)(H,144,182)(H,145,186)(H,146,196)(H,147,187)(H,148,188)(H,149,191)(H,150,201)(H,151,185)(H,152,195)(H,153,197)(H,154,193)(H,155,192)(H,156,200)(H,157,202)(H,158,178)(H,159,190)(H,160,198)(H,161,205)(H,162,189)(H,163,199)(H,164,203)(H,179,180)/t62-,63-,64-,65-,66+,67+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-,102-,103-,104-,105-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PRVLSCKTAGUELT-WFUFJLBESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3110.2968038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C132H200N34O41S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3111.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)N2CCCC2C(=O)CNC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CC(=O)N)CC(=O)N)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)CC(C)C)CC(C)C)C)C(C)O)C(C)C)C(C)O)C(C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C)CCC(=O)O)CO)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)CN[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CC(=O)N)CC(=O)N)C(C)C)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)N[C@H](C(=O)NCC(=O)N4)CC(C)C)CC(C)C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)C)CCC(=O)O)CO)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1310 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3109.2934490 213 32 32 0 0 0 0 0 1 -1