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IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxo-ethyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-isobutyl-4,31,82-triisopropyl-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxoethyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-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>,13<I>S</I>,19<I>S</I>,22<I>S</I>,25<I>S</I>,28<I>R</I>,31<I>S</I>,34<I>S</I>,40<I>S</I>,43<I>S</I>,46<I>R</I>,49<I>S</I>,52<I>R</I>,58<I>S</I>,64<I>S</I>,67<I>S</I>,70<I>R</I>,73<I>S</I>,82<I>S</I>,85<I>R</I>,88<I>S</I>,91<I>S</I>)-22-[3-[(3<I>a</I>,7<I>a</I>-dihydroxy-4,5,6,7-tetrahydro-1<I>H</I>-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxoethyl)-25,64,73,88-tetrakis[(1<I>R</I>)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1<I>H</I>-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2<I>a</I>,3<I>a</I>,6<I>a</I>,7<I>a</I>,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.4<SUP>28,70</SUP>.4<SUP>46,85</SUP>.0<SUP>7,11</SUP>.0<SUP>34,38</SUP>.0<SUP>58,62</SUP>]octahectan-91-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-oxoethyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-22-[3-[[3a,7a-bis(oxidanyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]amino]propyl]-19,67-bis(2-azanyl-2-oxidanylidene-ethyl)-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-25,64,73,88-tetrakis[(1R)-1-oxidanylethyl]-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosakis(oxidanylidene)-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-22-[3-[(3a,7a-dihydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)amino]propyl]-19,67-bis(2-amino-2-keto-ethyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-40-(1H-indol-3-ylmethyl)-13-isobutyl-4,31,82-triisopropyl-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaketo-43,49-dimethylol-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C122H185N35O41S6/c1-53(2)35-68-117(194)155-32-19-25-79(155)109(186)148-90(55(5)6)112(189)142-72-47-199-200-48-73-103(180)139-71(46-159)102(179)141-74-49-201-203-51-76(145-116(193)94(59(11)162)150-99(176)65(27-28-88(171)172)132-84(167)42-129-97(72)174)106(183)147-89(54(3)4)111(188)131-40-83(166)127-41-87(170)146-92(57(9)160)114(191)144-75(104(181)137-67(38-82(124)165)100(177)152-95(60(12)163)119(196)157-34-18-24-78(157)108(185)130-44-86(169)134-73)50-202-204-52-77(143-113(190)91(56(7)8)149-110(187)80-26-20-33-156(80)118(195)69(138-101(178)70(45-158)140-105(74)182)36-61-39-126-63-22-14-13-21-62(61)63)107(184)151-93(58(10)161)115(192)135-64(98(175)136-66(37-81(123)164)96(173)128-43-85(168)133-68)23-17-31-125-120-153-121(197)29-15-16-30-122(121,198)154-120/h13-14,21-22,39,53-60,64-80,89-95,126,158-163,197-198H,15-20,23-38,40-52H2,1-12H3,(H2,123,164)(H2,124,165)(H,127,166)(H,128,173)(H,129,174)(H,130,185)(H,131,188)(H,132,167)(H,133,168)(H,134,169)(H,135,192)(H,136,175)(H,137,181)(H,138,178)(H,139,180)(H,140,182)(H,141,179)(H,142,189)(H,143,190)(H,144,191)(H,145,193)(H,146,170)(H,147,183)(H,148,186)(H,149,187)(H,150,176)(H,151,184)(H,152,177)(H,171,172)(H2,125,153,154)/t57-,58-,59-,60-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,89+,90+,91+,92+,93+,94+,95+,121?,122?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UGSISUGDLKUIMM-OLLZHKOZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2989.1825023 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C122H185N35O41S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2990.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC6=NC7(CCCCC7(N6)O)O)C(C)O)NC(=O)C(NC(=O)C8CCCN8C(=O)C(NC(=O)C(NC5=O)CO)CC9=CNC1=CC=CC=C19)C(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)CO)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4CCC[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](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)CO)NC(=O)CNC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC1=NC2(CCCCC2(N1)O)O)[C@@H](C)O)O 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 2988.1791475 204 30 28 2 0 0 0 0 1 -1