sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

C176H186F5N12NaO47S5 — CID 160913568

IUPACsodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
SMILES[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)/C(C)=C/C=C(\C)CCC)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)/C(C)=C/C=C(\C)CCCC)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)cc3)s2)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2sc(Oc3ccc(F)cc3)nc2C)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCCc1cc(O)c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)cc3)s2)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCCc1cc(O)c(C(=O)C(C)=Cc2sc(Oc3ccc(F)cc3)nc2C)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCCc1cc([O-])c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)cc3)s2)c(=O)o1.[Na+]
InChIInChI=1S/C27H27FN2O7S.2C26H25FN2O7S.2C25H23FN2O7S.C24H33NO6.C23H31NO6.Na/c1-15(7-5-6-12-29-26(34)35-4)21-14-20(31)23(25(33)37-21)24(32)16(2)13-22-17(3)30-27(38-22)36-19-10-8-18(28)9-11-19;1-15(6-4-5-11-28-25(33)34-3)21-13-20(30)22(24(32)36-21)23(31)16(2)12-19-14-29-26(37-19)35-18-9-7-17(27)8-10-18;1-15(13-21-16(2)29-26(37-21)36-18-10-8-17(27)9-11-18)23(31)22-20(30)14-19(35-24(22)32)7-5-4-6-12-28-25(33)34-3;2*1-15(12-19-14-28-25(36-19)35-17-9-7-16(26)8-10-17)22(30)21-20(29)13-18(34-23(21)31)6-4-3-5-11-27-24(32)33-2;1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5;1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5;/h6,8-15,31H,5,7H2,1-4H3,(H,29,34);5,7-15,30H,4,6H2,1-3H3,(H,28,33);6,8-14,30H,4-5,7H2,1-3H3,(H,28,33);2*5,7-14,29H,3-4,6H2,1-2H3,(H,27,32);9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29);8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28);/q;;;;;;;+1/p-1/b12-6+,16-13?;11-5+,16-12?;12-6+,15-13?;2*11-5+,15-12?;14-9+,16-12+,18-13+;13-8+,15-11+,17-12+;/i4D3;2*3D3;2*2D3;2*5D3;
InChIKeyNSLLYOPFQIPYSO-VFCBZQFNSA-M
MW3520.90 g/mol
LogP34.51
Rot. Bonds78

About sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate (PubChem CID 160913568) has the molecular formula C176H186F5N12NaO47S5 and a molecular weight of 3520.90 g/mol. Its IUPAC name is sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate.

Molecular Properties

Compound Namesodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
PubChem CID160913568
Molecular FormulaC176H186F5N12NaO47S5
Molecular Weight3520.90 g/mol
Exact Mass3518.23
IUPAC Namesodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
SMILES[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)/C(C)=C/C=C(\C)CCC)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)/C(C)=C/C=C(\C)CCCC)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)cc3)s2)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2sc(Oc3ccc(F)cc3)nc2C)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCCc1cc(O)c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)cc3)s2)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCCc1cc(O)c(C(=O)C(C)=Cc2sc(Oc3ccc(F)cc3)nc2C)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCCc1cc([O-])c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)cc3)s2)c(=O)o1.[Na+]
InChIInChI=1S/C27H27FN2O7S.2C26H25FN2O7S.2C25H23FN2O7S.C24H33NO6.C23H31NO6.Na/c1-15(7-5-6-12-29-26(34)35-4)21-14-20(31)23(25(33)37-21)24(32)16(2)13-22-17(3)30-27(38-22)36-19-10-8-18(28)9-11-19;1-15(6-4-5-11-28-25(33)34-3)21-13-20(30)22(24(32)36-21)23(31)16(2)12-19-14-29-26(37-19)35-18-9-7-17(27)8-10-18;1-15(13-21-16(2)29-26(37-21)36-18-10-8-17(27)9-11-18)23(31)22-20(30)14-19(35-24(22)32)7-5-4-6-12-28-25(33)34-3;2*1-15(12-19-14-28-25(36-19)35-17-9-7-16(26)8-10-17)22(30)21-20(29)13-18(34-23(21)31)6-4-3-5-11-27-24(32)33-2;1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5;1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5;/h6,8-15,31H,5,7H2,1-4H3,(H,29,34);5,7-15,30H,4,6H2,1-3H3,(H,28,33);6,8-14,30H,4-5,7H2,1-3H3,(H,28,33);2*5,7-14,29H,3-4,6H2,1-2H3,(H,27,32);9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29);8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28);/q;;;;;;;+1/p-1/b12-6+,16-13?;11-5+,16-12?;12-6+,15-13?;2*11-5+,15-12?;14-9+,16-12+,18-13+;13-8+,15-11+,17-12+;/i4D3;2*3D3;2*2D3;2*5D3;
InChIKeyNSLLYOPFQIPYSO-VFCBZQFNSA-M
XLogP34.51
TPSA854.31 Ų
H-Bond Donors13
H-Bond Acceptors57
Rotatable Bonds78
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003520.90
LogP ≤ 534.51
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1057

Analyze sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The IUPAC name of sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate (CID 160913568) is sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate.
What is the SMILES notation for sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The canonical SMILES for sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate is [2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)/C(C)=C/C=C(\C)CCC)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)/C(C)=C/C=C(\C)CCCC)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)cc3)s2)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2sc(Oc3ccc(F)cc3)nc2C)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCCc1cc(O)c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)cc3)s2)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCCc1cc(O)c(C(=O)C(C)=Cc2sc(Oc3ccc(F)cc3)nc2C)c(=O)o1.[2H]C([2H])([2H])OC(=O)N/C=C/CCCc1cc([O-])c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)cc3)s2)c(=O)o1.[Na+].
What is the InChIKey of sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The InChIKey is NSLLYOPFQIPYSO-VFCBZQFNSA-M. The full InChI is InChI=1S/C27H27FN2O7S.2C26H25FN2O7S.2C25H23FN2O7S.C24H33NO6.C23H31NO6.Na/c1-15(7-5-6-12-29-26(34)35-4)21-14-20(31)23(25(33)37-21)24(32)16(2)13-22-17(3)30-27(38-22)36-19-10-8-18(28)9-11-19;1-15(6-4-5-11-28-25(33)34-3)21-13-20(30)22(24(32)36-21)23(31)16(2)12-19-14-29-26(37-19)35-18-9-7-17(27)8-10-18;1-15(13-21-16(2)29-26(37-21)36-18-10-8-17(27)9-11-18)23(31)22-20(30)14-19(35-24(22)32)7-5-4-6-12-28-25(33)34-3;2*1-15(12-19-14-28-25(36-19)35-17-9-7-16(26)8-10-17)22(30)21-20(29)13-18(34-23(21)31)6-4-3-5-11-27-24(32)33-2;1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5;1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5;/h6,8-15,31H,5,7H2,1-4H3,(H,29,34);5,7-15,30H,4,6H2,1-3H3,(H,28,33);6,8-14,30H,4-5,7H2,1-3H3,(H,28,33);2*5,7-14,29H,3-4,6H2,1-2H3,(H,27,32);9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29);8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28);/q;;;;;;;+1/p-1/b12-6+,16-13?;11-5+,16-12?;12-6+,15-13?;2*11-5+,15-12?;14-9+,16-12+,18-13+;13-8+,15-11+,17-12+;/i4D3;2*3D3;2*2D3;2*5D3;.
What are the key properties of sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate has a molecular weight of 3520.90 g/mol, XLogP of 34.51, 78 rotatable bonds, 13 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate is sourced from PubChem (CID 160913568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).