[8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride

C168H220ClF5N24O34 — CID 158202556

IUPAC[8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]3[C@@H]4CCN3C(=O)[C@H]3CC(=O)[C@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@@H](CCC(=O)CCCCC[N+](C)(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NCc4ccc(cc4COCCCCCn4cc(c5cc(F)ccc54)C3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.COc1ccc(C[C@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H]3CC(=O)[C@@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@H](CCC(=O)CCCCC[N+](C)(C)C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCc4cc(cc(c4)OCCCCn4cc(c5cc(F)ccc54)C3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.O=C([O-])C(F)(F)F.[Cl-]
InChIInChI=1S/C84H111FN12O16.C82H107FN12O16.C2HF3O2.ClH/c1-52-77(104)90-66(27-24-63(99)18-10-8-12-38-97(4,5)6)78(105)91-67-43-56-16-14-17-57(40-56)47-87-74(103)51-113-71-32-37-95-76(71)80(107)93-75(53(2)98)79(106)92-68(42-54-20-25-64(111-7)26-21-54)82(109)96-36-15-33-84(96,3)83(110)86-34-31-55-19-22-58(48-88-72(101)29-30-73(102)89-52)61(41-55)50-112-39-13-9-11-35-94-49-60(44-59(81(95)108)45-70(67)100)65-46-62(85)23-28-69(65)94;1-50-75(102)88-64(24-21-60(97)17-9-8-11-35-95(4,5)6)76(103)89-65-42-53-15-13-16-55(37-53)46-86-72(101)49-111-69-29-34-93-74(69)78(105)91-73(51(2)96)77(104)90-66(41-52-18-22-61(109-7)23-19-52)80(107)94-33-14-30-82(94,3)81(108)84-31-28-54-38-56(47-85-70(99)26-27-71(100)87-50)40-62(39-54)110-36-12-10-32-92-48-58(43-57(79(93)106)44-68(65)98)63-45-59(83)20-25-67(63)92;3-2(4,5)1(6)7;/h14,16-17,19-23,25-26,28,40-41,46,49,52-53,59,66-68,71,75-76,98H,8-13,15,18,24,27,29-39,42-45,47-48,50-51H2,1-7H3,(H7-,86,87,88,89,90,91,92,93,101,102,103,104,105,106,107,110);13,15-16,18-20,22-23,25,37-40,45,48,50-51,57,64-66,69,73-74,96H,8-12,14,17,21,24,26-36,41-44,46-47,49H2,1-7H3,(H7-,84,85,86,87,88,89,90,91,99,100,101,102,103,104,105,108);(H,6,7);1H/t52-,53+,59+,66+,67-,68-,71-,75+,76+,84-;50-,51-,57-,64+,65-,66-,69+,73-,74+,82+;;/m01../s1
InChIKeySUFDZCGENQZCOS-LZQIQHKRSA-N
MW3250.18 g/mol
LogP4.37
Rot. Bonds26

About [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride

[8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride (PubChem CID 158202556) has the molecular formula C168H220ClF5N24O34 and a molecular weight of 3250.18 g/mol. Its IUPAC name is [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride.

Molecular Properties

Compound Name[8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride
PubChem CID158202556
Molecular FormulaC168H220ClF5N24O34
Molecular Weight3250.18 g/mol
Exact Mass3247.58
IUPAC Name[8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]3[C@@H]4CCN3C(=O)[C@H]3CC(=O)[C@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@@H](CCC(=O)CCCCC[N+](C)(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NCc4ccc(cc4COCCCCCn4cc(c5cc(F)ccc54)C3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.COc1ccc(C[C@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H]3CC(=O)[C@@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@H](CCC(=O)CCCCC[N+](C)(C)C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCc4cc(cc(c4)OCCCCn4cc(c5cc(F)ccc54)C3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.O=C([O-])C(F)(F)F.[Cl-]
InChIInChI=1S/C84H111FN12O16.C82H107FN12O16.C2HF3O2.ClH/c1-52-77(104)90-66(27-24-63(99)18-10-8-12-38-97(4,5)6)78(105)91-67-43-56-16-14-17-57(40-56)47-87-74(103)51-113-71-32-37-95-76(71)80(107)93-75(53(2)98)79(106)92-68(42-54-20-25-64(111-7)26-21-54)82(109)96-36-15-33-84(96,3)83(110)86-34-31-55-19-22-58(48-88-72(101)29-30-73(102)89-52)61(41-55)50-112-39-13-9-11-35-94-49-60(44-59(81(95)108)45-70(67)100)65-46-62(85)23-28-69(65)94;1-50-75(102)88-64(24-21-60(97)17-9-8-11-35-95(4,5)6)76(103)89-65-42-53-15-13-16-55(37-53)46-86-72(101)49-111-69-29-34-93-74(69)78(105)91-73(51(2)96)77(104)90-66(41-52-18-22-61(109-7)23-19-52)80(107)94-33-14-30-82(94,3)81(108)84-31-28-54-38-56(47-85-70(99)26-27-71(100)87-50)40-62(39-54)110-36-12-10-32-92-48-58(43-57(79(93)106)44-68(65)98)63-45-59(83)20-25-67(63)92;3-2(4,5)1(6)7;/h14,16-17,19-23,25-26,28,40-41,46,49,52-53,59,66-68,71,75-76,98H,8-13,15,18,24,27,29-39,42-45,47-48,50-51H2,1-7H3,(H7-,86,87,88,89,90,91,92,93,101,102,103,104,105,106,107,110);13,15-16,18-20,22-23,25,37-40,45,48,50-51,57,64-66,69,73-74,96H,8-12,14,17,21,24,26-36,41-44,46-47,49H2,1-7H3,(H7-,84,85,86,87,88,89,90,91,99,100,101,102,103,104,105,108);(H,6,7);1H/t52-,53+,59+,66+,67-,68-,71-,75+,76+,84-;50-,51-,57-,64+,65-,66-,69+,73-,74+,82+;;/m01../s1
InChIKeySUFDZCGENQZCOS-LZQIQHKRSA-N
XLogP4.37
TPSA760.95 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003250.18
LogP ≤ 54.37
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Analyze [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Enlicitide
CID 164933665
N-[(6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,40-decaoxo-4,10,13,16,22,25,28,31,34,41-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-trien-36-yl]acetamide
CID 160080202
(1S,4S,7S,10R,13S,16S,26S,29S,35S,38S,41Z,45S)-16-acetamido-4,7-bis[(5-fluoro-1H-indol-3-yl)methyl]-35-[(4-methoxyphenyl)methyl]-10,13,29-trimethyl-3,6,9,12,15,18,28,34,37,47-decaoxo-44-oxa-2,5,8,11,14,19,27,33,36,48-decazapentacyclo[36.8.2.221,24.12,45.029,33]henpentaconta-21(51),22,24(50),41-tetraene-26-carboxylic acid
CID 160156361
(3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
CID 163709689
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
CID 166611819
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide
CID 166611820
(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
CID 166611964
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-36-acetamido-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide
CID 166611970
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,40-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide
CID 166611971
N-[(6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide
CID 166611973
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35,38-decaoxo-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
CID 166611974
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-36-(3-methylbutanoylamino)-5,11,14,17,23,26,29,32,35,38-decaoxo-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-3-carboxamide
CID 166611982

Frequently Asked Questions

What is the IUPAC name of [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride?
The IUPAC name of [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride (CID 158202556) is [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride.
What is the SMILES notation for [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride?
The canonical SMILES for [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride is COc1ccc(C[C@@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]3[C@@H]4CCN3C(=O)[C@H]3CC(=O)[C@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@@H](CCC(=O)CCCCC[N+](C)(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NCc4ccc(cc4COCCCCCn4cc(c5cc(F)ccc54)C3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.COc1ccc(C[C@H]2NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H]3CC(=O)[C@@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@H](CCC(=O)CCCCC[N+](C)(C)C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCc4cc(cc(c4)OCCCCn4cc(c5cc(F)ccc54)C3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.O=C([O-])C(F)(F)F.[Cl-].
What is the InChIKey of [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride?
The InChIKey is SUFDZCGENQZCOS-LZQIQHKRSA-N. The full InChI is InChI=1S/C84H111FN12O16.C82H107FN12O16.C2HF3O2.ClH/c1-52-77(104)90-66(27-24-63(99)18-10-8-12-38-97(4,5)6)78(105)91-67-43-56-16-14-17-57(40-56)47-87-74(103)51-113-71-32-37-95-76(71)80(107)93-75(53(2)98)79(106)92-68(42-54-20-25-64(111-7)26-21-54)82(109)96-36-15-33-84(96,3)83(110)86-34-31-55-19-22-58(48-88-72(101)29-30-73(102)89-52)61(41-55)50-112-39-13-9-11-35-94-49-60(44-59(81(95)108)45-70(67)100)65-46-62(85)23-28-69(65)94;1-50-75(102)88-64(24-21-60(97)17-9-8-11-35-95(4,5)6)76(103)89-65-42-53-15-13-16-55(37-53)46-86-72(101)49-111-69-29-34-93-74(69)78(105)91-73(51(2)96)77(104)90-66(41-52-18-22-61(109-7)23-19-52)80(107)94-33-14-30-82(94,3)81(108)84-31-28-54-38-56(47-85-70(99)26-27-71(100)87-50)40-62(39-54)110-36-12-10-32-92-48-58(43-57(79(93)106)44-68(65)98)63-45-59(83)20-25-67(63)92;3-2(4,5)1(6)7;/h14,16-17,19-23,25-26,28,40-41,46,49,52-53,59,66-68,71,75-76,98H,8-13,15,18,24,27,29-39,42-45,47-48,50-51H2,1-7H3,(H7-,86,87,88,89,90,91,92,93,101,102,103,104,105,106,107,110);13,15-16,18-20,22-23,25,37-40,45,48,50-51,57,64-66,69,73-74,96H,8-12,14,17,21,24,26-36,41-44,46-47,49H2,1-7H3,(H7-,84,85,86,87,88,89,90,91,99,100,101,102,103,104,105,108);(H,6,7);1H/t52-,53+,59+,66+,67-,68-,71-,75+,76+,84-;50-,51-,57-,64+,65-,66-,69+,73-,74+,82+;;/m01../s1.
What are the key properties of [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride?
[8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride has a molecular weight of 3250.18 g/mol, XLogP of 4.37, 26 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1S,13S,17S,20S,23S,29S,53R,58R,61S)-48-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-10,18,21,24,30,55,57,60,63,66,69-undecaoxo-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[34.19.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34,36,38(71),45(50),46,48,51(70)-decaen-58-yl]-6-oxooctyl]-trimethylazanium;[8-[(1S,13S,17S,20S,23S,29S,55R,60R,63S)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,63-dimethyl-10,18,21,24,30,57,59,62,65,68,71-undecaoxo-12,40-dioxa-9,16,19,22,25,31,46,58,61,64,69-undecazanonacyclo[35.20.13.13,7.116,55.134,38.146,53.013,17.025,29.047,52]tetraheptaconta-3(74),4,6,34(73),35,37,47(52),48,50,53(72)-decaen-60-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate;chloride is sourced from PubChem (CID 158202556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).