tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate

C122H152F12N24O14 — CID 162198283

IUPACtert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate
SMILESC.C.C=C1NCCCN(C(=O)OCCC)CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2.C=C1NCCCN(C)CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2.CC(C)(C)OC(=O)N1CCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1.CCCCN1CCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1
InChIInChI=1S/C31H37F3N6O5.C31H37F3N6O4.C30H37F3N6O3.C28H33F3N6O2.2CH4/c1-30(2,3)45-29(42)40-15-4-14-35-26(41)23-10-6-21(7-11-23)18-25-37-27(39-28(38-25)44-20-31(32,33)34)36-19-22-8-12-24(13-9-22)43-17-5-16-40;1-3-17-43-30(41)40-15-4-14-35-22(2)25-10-6-23(7-11-25)19-27-37-28(39-29(38-27)44-21-31(32,33)34)36-20-24-8-12-26(13-9-24)42-18-5-16-40;1-2-3-15-39-16-4-14-34-27(40)24-10-6-22(7-11-24)19-26-36-28(38-29(37-26)42-21-30(31,32)33)35-20-23-8-12-25(13-9-23)41-18-5-17-39;1-20-23-9-5-21(6-10-23)17-25-34-26(36-27(35-25)39-19-28(29,30)31)33-18-22-7-11-24(12-8-22)38-16-4-15-37(2)14-3-13-32-20;;/h6-13H,4-5,14-20H2,1-3H3,(H,35,41)(H,36,37,38,39);6-13,35H,2-5,14-21H2,1H3,(H,36,37,38,39);6-13H,2-5,14-21H2,1H3,(H,34,40)(H,35,36,37,38);5-12,32H,1,3-4,13-19H2,2H3,(H,33,34,35,36);2*1H4
InChIKeyZRFYDAKCJKTNOK-UHFFFAOYSA-N
MW2406.69 g/mol
LogP21.72
Rot. Bonds13

About tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate

tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate (PubChem CID 162198283) has the molecular formula C122H152F12N24O14 and a molecular weight of 2406.69 g/mol. Its IUPAC name is tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate.

Molecular Properties

Compound Nametert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate
PubChem CID162198283
Molecular FormulaC122H152F12N24O14
Molecular Weight2406.69 g/mol
Exact Mass2405.17
IUPAC Nametert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate
SMILESC.C.C=C1NCCCN(C(=O)OCCC)CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2.C=C1NCCCN(C)CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2.CC(C)(C)OC(=O)N1CCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1.CCCCN1CCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1
InChIInChI=1S/C31H37F3N6O5.C31H37F3N6O4.C30H37F3N6O3.C28H33F3N6O2.2CH4/c1-30(2,3)45-29(42)40-15-4-14-35-26(41)23-10-6-21(7-11-23)18-25-37-27(39-28(38-25)44-20-31(32,33)34)36-19-22-8-12-24(13-9-22)43-17-5-16-40;1-3-17-43-30(41)40-15-4-14-35-22(2)25-10-6-23(7-11-25)19-27-37-28(39-29(38-27)44-21-31(32,33)34)36-20-24-8-12-26(13-9-24)42-18-5-16-40;1-2-3-15-39-16-4-14-34-27(40)24-10-6-22(7-11-24)19-26-36-28(38-29(37-26)42-21-30(31,32)33)35-20-23-8-12-25(13-9-23)41-18-5-17-39;1-20-23-9-5-21(6-10-23)17-25-34-26(36-27(35-25)39-19-28(29,30)31)33-18-22-7-11-24(12-8-22)38-16-4-15-37(2)14-3-13-32-20;;/h6-13H,4-5,14-20H2,1-3H3,(H,35,41)(H,36,37,38,39);6-13,35H,2-5,14-21H2,1H3,(H,36,37,38,39);6-13H,2-5,14-21H2,1H3,(H,34,40)(H,35,36,37,38);5-12,32H,1,3-4,13-19H2,2H3,(H,33,34,35,36);2*1H4
InChIKeyZRFYDAKCJKTNOK-UHFFFAOYSA-N
XLogP21.72
TPSA424.46 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds13
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002406.69
LogP ≤ 521.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Analyze tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate with MolForge

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Related Compounds

ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 149245135
19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 161428341
propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate
CID 158101344
ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate
CID 159493989
17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
CID 146871484
propan-2-yl 20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate
CID 157177221
propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 56962383
tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate
CID 56962788
benzyl 22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaene-18-carboxylate
CID 51352009
N-tert-butyl-24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-18-carboxamide
CID 56963286
1-[19-propyl-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one
CID 158089896
N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide
CID 158452941

Frequently Asked Questions

What is the IUPAC name of tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate?
The IUPAC name of tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate (CID 162198283) is tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate.
What is the SMILES notation for tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate?
The canonical SMILES for tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate is C.C.C=C1NCCCN(C(=O)OCCC)CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2.C=C1NCCCN(C)CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2.CC(C)(C)OC(=O)N1CCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1.CCCCN1CCCNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1.
What is the InChIKey of tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate?
The InChIKey is ZRFYDAKCJKTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O5.C31H37F3N6O4.C30H37F3N6O3.C28H33F3N6O2.2CH4/c1-30(2,3)45-29(42)40-15-4-14-35-26(41)23-10-6-21(7-11-23)18-25-37-27(39-28(38-25)44-20-31(32,33)34)36-19-22-8-12-24(13-9-22)43-17-5-16-40;1-3-17-43-30(41)40-15-4-14-35-22(2)25-10-6-23(7-11-25)19-27-37-28(39-29(38-27)44-21-31(32,33)34)36-20-24-8-12-26(13-9-24)42-18-5-16-40;1-2-3-15-39-16-4-14-34-27(40)24-10-6-22(7-11-24)19-26-36-28(38-29(37-26)42-21-30(31,32)33)35-20-23-8-12-25(13-9-23)41-18-5-17-39;1-20-23-9-5-21(6-10-23)17-25-34-26(36-27(35-25)39-19-28(29,30)31)33-18-22-7-11-24(12-8-22)38-16-4-15-37(2)14-3-13-32-20;;/h6-13H,4-5,14-20H2,1-3H3,(H,35,41)(H,36,37,38,39);6-13,35H,2-5,14-21H2,1H3,(H,36,37,38,39);6-13H,2-5,14-21H2,1H3,(H,34,40)(H,35,36,37,38);5-12,32H,1,3-4,13-19H2,2H3,(H,33,34,35,36);2*1H4.
What are the key properties of tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate?
tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate has a molecular weight of 2406.69 g/mol, XLogP of 21.72, 13 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate is sourced from PubChem (CID 162198283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).