ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)

C180H242F8N24O38+2 — CID 159445562

IUPACethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)
SMILESCC.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](CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCCCC(=O)N(CCCCCCn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCCC(=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]4CNC(=O)CCCCN(C(=O)CCOCCOCC[N+](C)(C)C)C[C@H](NC(=O)CCC(=O)N(CCCCCCn5cc(c6cc(F)ccc65)C3)Cc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)C(=O)N4)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C90H120FN13O18.C84H112FN11O16.2C2HF3O2.C2H6/c1-58(105)82-86(115)96-70(47-60-25-28-67(119-6)29-26-60)89(118)103-39-15-35-90(103,2)76(107)19-14-16-59-21-23-61(24-22-59)54-100-37-11-8-7-10-36-99-55-65(68-51-66(91)27-30-73(68)99)49-64-50-74(106)69(48-62-17-13-18-63(46-62)52-92-79(110)57-122-75-33-40-102(88(64)117)83(75)87(116)98-82)95-84(113)71-53-93-77(108)20-9-12-38-101(56-72(85(114)97-71)94-78(109)31-32-80(100)111)81(112)34-42-120-44-45-121-43-41-104(3,4)5;1-55(97)77-80(105)90-67(45-57-26-29-64(109-6)30-27-57)83(108)95-37-15-34-84(95,2)72(99)19-14-16-56-22-24-58(25-23-56)52-93-36-12-8-7-11-35-92-53-62(65-49-63(85)28-31-69(65)92)47-61-48-70(98)66(46-59-17-13-18-60(44-59)50-86-75(102)54-112-71-32-38-94(82(61)107)78(71)81(106)91-77)89-79(104)68(88-74(101)20-9-10-21-76(93)103)51-87-73(100)33-40-110-42-43-111-41-39-96(3,4)5;2*3-2(4,5)1(6)7;1-2/h13,17-18,21-30,46,51,55,58,64,69-72,75,82-83,105H,7-12,14-16,19-20,31-45,47-50,52-54,56-57H2,1-6H3,(H6-,92,93,94,95,96,97,98,108,109,110,113,114,115,116);13,17-18,22-31,44,49,53,55,61,66-68,71,77-78,97H,7-12,14-16,19-21,32-43,45-48,50-52,54H2,1-6H3,(H5-,86,87,88,89,90,91,100,101,102,104,105,106);2*(H,6,7);1-2H3/p+2/t58-,64-,69+,70+,71-,72+,75+,82+,83+,90+;55-,61-,66+,67+,68-,71+,77+,78+,84+;;;/m11.../s1
InChIKeyVFNBYGTUVIFDQL-SXEAXBAFSA-P
MW3502.03 g/mol
LogP11.06
Rot. Bonds28

About ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)

ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159445562) has the molecular formula C180H242F8N24O38+2 and a molecular weight of 3502.03 g/mol. Its IUPAC name is ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)
PubChem CID159445562
Molecular FormulaC180H242F8N24O38+2
Molecular Weight3502.03 g/mol
Exact Mass3499.76
IUPAC Nameethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)
SMILESCC.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](CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCCCC(=O)N(CCCCCCn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCCC(=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]4CNC(=O)CCCCN(C(=O)CCOCCOCC[N+](C)(C)C)C[C@H](NC(=O)CCC(=O)N(CCCCCCn5cc(c6cc(F)ccc65)C3)Cc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)C(=O)N4)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C90H120FN13O18.C84H112FN11O16.2C2HF3O2.C2H6/c1-58(105)82-86(115)96-70(47-60-25-28-67(119-6)29-26-60)89(118)103-39-15-35-90(103,2)76(107)19-14-16-59-21-23-61(24-22-59)54-100-37-11-8-7-10-36-99-55-65(68-51-66(91)27-30-73(68)99)49-64-50-74(106)69(48-62-17-13-18-63(46-62)52-92-79(110)57-122-75-33-40-102(88(64)117)83(75)87(116)98-82)95-84(113)71-53-93-77(108)20-9-12-38-101(56-72(85(114)97-71)94-78(109)31-32-80(100)111)81(112)34-42-120-44-45-121-43-41-104(3,4)5;1-55(97)77-80(105)90-67(45-57-26-29-64(109-6)30-27-57)83(108)95-37-15-34-84(95,2)72(99)19-14-16-56-22-24-58(25-23-56)52-93-36-12-8-7-11-35-92-53-62(65-49-63(85)28-31-69(65)92)47-61-48-70(98)66(46-59-17-13-18-60(44-59)50-86-75(102)54-112-71-32-38-94(82(61)107)78(71)81(106)91-77)89-79(104)68(88-74(101)20-9-10-21-76(93)103)51-87-73(100)33-40-110-42-43-111-41-39-96(3,4)5;2*3-2(4,5)1(6)7;1-2/h13,17-18,21-30,46,51,55,58,64,69-72,75,82-83,105H,7-12,14-16,19-20,31-45,47-50,52-54,56-57H2,1-6H3,(H6-,92,93,94,95,96,97,98,108,109,110,113,114,115,116);13,17-18,22-31,44,49,53,55,61,66-68,71,77-78,97H,7-12,14-16,19-21,32-43,45-48,50-52,54H2,1-6H3,(H5-,86,87,88,89,90,91,100,101,102,104,105,106);2*(H,6,7);1-2H3/p+2/t58-,64-,69+,70+,71-,72+,75+,82+,83+,90+;55-,61-,66+,67+,68-,71+,77+,78+,84+;;;/m11.../s1
InChIKeyVFNBYGTUVIFDQL-SXEAXBAFSA-P
XLogP11.06
TPSA787.51 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds28
Heavy Atoms250
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003502.03
LogP ≤ 511.06
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Analyze ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) (CID 159445562) is ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) is CC.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](CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCCCC(=O)N(CCCCCCn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCCC(=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]4CNC(=O)CCCCN(C(=O)CCOCCOCC[N+](C)(C)C)C[C@H](NC(=O)CCC(=O)N(CCCCCCn5cc(c6cc(F)ccc65)C3)Cc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)C(=O)N4)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VFNBYGTUVIFDQL-SXEAXBAFSA-P. The full InChI is InChI=1S/C90H120FN13O18.C84H112FN11O16.2C2HF3O2.C2H6/c1-58(105)82-86(115)96-70(47-60-25-28-67(119-6)29-26-60)89(118)103-39-15-35-90(103,2)76(107)19-14-16-59-21-23-61(24-22-59)54-100-37-11-8-7-10-36-99-55-65(68-51-66(91)27-30-73(68)99)49-64-50-74(106)69(48-62-17-13-18-63(46-62)52-92-79(110)57-122-75-33-40-102(88(64)117)83(75)87(116)98-82)95-84(113)71-53-93-77(108)20-9-12-38-101(56-72(85(114)97-71)94-78(109)31-32-80(100)111)81(112)34-42-120-44-45-121-43-41-104(3,4)5;1-55(97)77-80(105)90-67(45-57-26-29-64(109-6)30-27-57)83(108)95-37-15-34-84(95,2)72(99)19-14-16-56-22-24-58(25-23-56)52-93-36-12-8-7-11-35-92-53-62(65-49-63(85)28-31-69(65)92)47-61-48-70(98)66(46-59-17-13-18-60(44-59)50-86-75(102)54-112-71-32-38-94(82(61)107)78(71)81(106)91-77)89-79(104)68(88-74(101)20-9-10-21-76(93)103)51-87-73(100)33-40-110-42-43-111-41-39-96(3,4)5;2*3-2(4,5)1(6)7;1-2/h13,17-18,21-30,46,51,55,58,64,69-72,75,82-83,105H,7-12,14-16,19-20,31-45,47-50,52-54,56-57H2,1-6H3,(H6-,92,93,94,95,96,97,98,108,109,110,113,114,115,116);13,17-18,22-31,44,49,53,55,61,66-68,71,77-78,97H,7-12,14-16,19-21,32-43,45-48,50-52,54H2,1-6H3,(H5-,86,87,88,89,90,91,100,101,102,104,105,106);2*(H,6,7);1-2H3/p+2/t58-,64-,69+,70+,71-,72+,75+,82+,83+,90+;55-,61-,66+,67+,68-,71+,77+,78+,84+;;;/m11.../s1.
What are the key properties of ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid)?
ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 3502.03 g/mol, XLogP of 11.06, 28 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,65R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,63,66,69-decaoxo-28-oxa-1,15,18,21,24,31,51,64,67-nonazanonacyclo[37.18.10.23,6.124,42.133,37.144,51.011,15.023,27.045,50]doheptaconta-3(72),4,6(71),33,35,37(70),44(68),45(50),46,48-decaen-65-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;2-[2-[3-[(11S,17S,20S,23S,27S,39S,42R,63S,73R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,70,74,77,79-dodecaoxo-28-oxa-1,15,18,21,24,31,51,62,65,71,75,76-dodecazadecacyclo[37.18.18.23,6.263,73.124,42.133,37.144,51.011,15.023,27.045,50]dooctaconta-3(82),4,6(81),33,35,37(80),44(78),45(50),46,48-decaen-65-yl]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159445562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).