tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate

C86H112FN9O16 — CID 159999849

IUPACtert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC(C)(C)C)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)OC(C)(C)C)NC(=O)[C@H](C)CC(=O)CCC(=O)N(CCCCCCn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C86H112FN9O16/c1-53-42-63(97)29-34-74(101)94-39-14-12-11-13-38-93-51-61(65-48-62(87)28-33-69(65)93)46-60-47-70(98)67(90-79(104)66(89-78(53)103)32-35-75(102)112-85(6,7)8)45-58-19-15-20-59(43-58)49-88-73(100)52-110-71-36-41-95(82(60)107)77(71)81(106)92-76(54(2)111-84(3,4)5)80(105)91-68(44-56-26-30-64(109-10)31-27-56)83(108)96-40-17-37-86(96,9)72(99)21-16-18-55-22-24-57(50-94)25-23-55/h15,19-20,22-28,30-31,33,43,48,51,53-54,60,66-68,71,76-77H,11-14,16-18,21,29,32,34-42,44-47,49-50,52H2,1-10H3,(H,88,100)(H,89,103)(H,90,104)(H,91,105)(H,92,106)/t53-,54-,60-,66-,67+,68+,71+,76+,77+,86+/m1/s1
InChIKeyVZLFYWZADIPHNZ-QSLIAEOHSA-N
MW1546.89 g/mol
LogP8.54
Rot. Bonds8

About tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate

tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate (PubChem CID 159999849) has the molecular formula C86H112FN9O16 and a molecular weight of 1546.89 g/mol. Its IUPAC name is tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate
PubChem CID159999849
Molecular FormulaC86H112FN9O16
Molecular Weight1546.89 g/mol
Exact Mass1545.82
IUPAC Nametert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC(C)(C)C)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)OC(C)(C)C)NC(=O)[C@H](C)CC(=O)CCC(=O)N(CCCCCCn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C86H112FN9O16/c1-53-42-63(97)29-34-74(101)94-39-14-12-11-13-38-93-51-61(65-48-62(87)28-33-69(65)93)46-60-47-70(98)67(90-79(104)66(89-78(53)103)32-35-75(102)112-85(6,7)8)45-58-19-15-20-59(43-58)49-88-73(100)52-110-71-36-41-95(82(60)107)77(71)81(106)92-76(54(2)111-84(3,4)5)80(105)91-68(44-56-26-30-64(109-10)31-27-56)83(108)96-40-17-37-86(96,9)72(99)21-16-18-55-22-24-57(50-94)25-23-55/h15,19-20,22-28,30-31,33,43,48,51,53-54,60,66-68,71,76-77H,11-14,16-18,21,29,32,34-42,44-47,49-50,52H2,1-10H3,(H,88,100)(H,89,103)(H,90,104)(H,91,105)(H,92,106)/t53-,54-,60-,66-,67+,68+,71+,76+,77+,86+/m1/s1
InChIKeyVZLFYWZADIPHNZ-QSLIAEOHSA-N
XLogP8.54
TPSA316.56 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.89
LogP ≤ 58.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate?
The IUPAC name of tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate (CID 159999849) is tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC(C)(C)C)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)OC(C)(C)C)NC(=O)[C@H](C)CC(=O)CCC(=O)N(CCCCCCn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate?
The InChIKey is VZLFYWZADIPHNZ-QSLIAEOHSA-N. The full InChI is InChI=1S/C86H112FN9O16/c1-53-42-63(97)29-34-74(101)94-39-14-12-11-13-38-93-51-61(65-48-62(87)28-33-69(65)93)46-60-47-70(98)67(90-79(104)66(89-78(53)103)32-35-75(102)112-85(6,7)8)45-58-19-15-20-59(43-58)49-88-73(100)52-110-71-36-41-95(82(60)107)77(71)81(106)92-76(54(2)111-84(3,4)5)80(105)91-68(44-56-26-30-64(109-10)31-27-56)83(108)96-40-17-37-86(96,9)72(99)21-16-18-55-22-24-57(50-94)25-23-55/h15,19-20,22-28,30-31,33,43,48,51,53-54,60,66-68,71,76-77H,11-14,16-18,21,29,32,34-42,44-47,49-50,52H2,1-10H3,(H,88,100)(H,89,103)(H,90,104)(H,91,105)(H,92,106)/t53-,54-,60-,66-,67+,68+,71+,76+,77+,86+/m1/s1.
What are the key properties of tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate?
tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate has a molecular weight of 1546.89 g/mol, XLogP of 8.54, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate is sourced from PubChem (CID 159999849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).