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2021.05.07 41 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C58B0030000000000000005801F000001E04100800000D3CE5DE06BFC8F3C99200A80335F77C00828020B1022009D9A1B864988A70FEC0D9B194600866B602D8C807BD9FC28E80000000000200000000000000040000000000000000 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)-19,67-bis(2-amino-2-oxo-ethyl)-22,73-bis(3-guanidinopropyl)-25,64,88-tris[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-isobutyl-4,31-diisopropyl-82-methyl-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)-19,67-bis(2-amino-2-oxoethyl)-22,73-bis(3-carbamimidamidopropyl)-25,64,88-tris[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-82-methyl-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-di(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>)-19,67-bis(2-amino-2-oxoethyl)-22,73-bis(3-carbamimidamidopropyl)-25,64,88-tris[(1<I>R</I>)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1<I>H</I>-indol-3-ylmethyl)-82-methyl-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-di(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)-19,67-bis(2-amino-2-oxoethyl)-22,73-bis(3-carbamimidamidopropyl)-25,64,88-tris[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-82-methyl-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-di(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)-19,67-bis(2-azanyl-2-oxidanylidene-ethyl)-22,73-bis(3-carbamimidamidopropyl)-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-82-methyl-13-(2-methylpropyl)-25,64,88-tris[(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-di(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)-19,67-bis(2-amino-2-keto-ethyl)-22,73-bis(3-guanidinopropyl)-25,64,88-tris[(1R)-1-hydroxyethyl]-40-(1H-indol-3-ylmethyl)-13-isobutyl-4,31-diisopropyl-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-82-methyl-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/C116H178N38O38S6/c1-50(2)32-65-112(190)152-29-16-23-76(152)106(184)147-86(51(3)4)108(186)144-69-44-193-194-45-70-101(179)140-68(43-156)99(177)143-73-48-197-195-46-71(146-111(189)89(55(9)158)149-96(174)62(25-26-85(167)168)133-82(164)39-129-93(69)171)100(178)131-53(7)91(169)127-37-80(162)126-38-81(163)132-60(20-13-27-123-115(119)120)94(172)142-72(102(180)138-64(35-79(118)161)97(175)151-90(56(10)159)114(192)154-31-15-22-75(154)105(183)130-41-84(166)135-70)47-196-198-49-74(104(182)150-88(54(8)157)110(188)136-61(21-14-28-124-116(121)122)95(173)137-63(34-78(117)160)92(170)128-40-83(165)134-65)145-109(187)87(52(5)6)148-107(185)77-24-17-30-153(77)113(191)66(139-98(176)67(42-155)141-103(73)181)33-57-36-125-59-19-12-11-18-58(57)59/h11-12,18-19,36,50-56,60-77,86-90,125,155-159H,13-17,20-35,37-49H2,1-10H3,(H2,117,160)(H2,118,161)(H,126,162)(H,127,169)(H,128,170)(H,129,171)(H,130,183)(H,131,178)(H,132,163)(H,133,164)(H,134,165)(H,135,166)(H,136,188)(H,137,173)(H,138,180)(H,139,176)(H,140,179)(H,141,181)(H,142,172)(H,143,177)(H,144,186)(H,145,187)(H,146,189)(H,147,184)(H,148,185)(H,149,174)(H,150,182)(H,151,175)(H,167,168)(H4,119,120,123)(H4,121,122,124)/t53-,54+,55+,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DPZQEPJSEVGFEC-FASBWAQKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -10.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2904.1522052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C116H178N38O38S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2905.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NCC(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)CNC5=O)CCC(=O)O)C(C)O)C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)CO)NC(=O)CNC(=O)C9CCCN9C(=O)C(NC(=O)C(NC2=O)CC(=O)N)C(C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)C(C)O)CCCNC(=N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@H](C(=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)N1)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)CCCNC(=N)N)[C@@H](C)O)CCCNC(=N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1330 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2903.1488504 198 27 27 0 0 0 0 0 1 -1