CID 158426808

C146H162BCl3N20NaO27U — CID 158426808

IUPAC—
SMILESCOCCOc1cc(NC(=O)C2(N)CCC2)ccc1/C=C/C(=O)OC.COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(OC)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.Cn1c(-c2ncc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.[3H][B][3H].[Na+].[OH-].[U]
InChIInChI=1S/C37H41N5O7.2C36H38ClN5O6.C19H18ClN3O2.C18H24N2O5.BH2.Na.H2O.U/c1-42-29-19-25(10-13-28(29)32(24-7-4-5-8-24)33(42)34-38-21-27(48-3)22-39-34)35(45)41-37(15-6-16-37)36(46)40-26-12-9-23(11-14-31(43)44)30(20-26)49-18-17-47-2;2*1-42-28-18-24(9-12-27(28)31(23-6-3-4-7-23)32(42)33-38-20-25(37)21-39-33)34(45)41-36(14-5-15-36)35(46)40-26-11-8-22(10-13-30(43)44)29(19-26)48-17-16-47-2;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-23-10-11-25-15-12-14(20-17(22)18(19)8-3-9-18)6-4-13(15)5-7-16(21)24-2;;;;/h9-14,19-22,24H,4-8,15-18H2,1-3H3,(H,40,46)(H,41,45)(H,43,44);2*8-13,18-21,23H,3-7,14-17H2,1-2H3,(H,40,46)(H,41,45)(H,43,44);6-11H,2-5H2,1H3,(H,24,25);4-7,12H,3,8-11,19H2,1-2H3,(H,20,22);1H2;;1H2;/q;;;;;;+1;;/p-1/b14-11+;2*13-10+;;7-5+;;;;/i;;;;;1T2;;;
InChIKeyXWLSOSPUHBZOMW-NLQMUFEPSA-M
MW3011.22 g/mol
LogP20.71
Rot. Bonds48

About CID 158426808

CID 158426808 (PubChem CID 158426808) has the molecular formula C146H162BCl3N20NaO27U and a molecular weight of 3011.22 g/mol.

Molecular Properties

Compound NameCID 158426808
PubChem CID158426808
Molecular FormulaC146H162BCl3N20NaO27U
Molecular Weight3011.22 g/mol
Exact Mass3008.16
IUPAC Name—
SMILESCOCCOc1cc(NC(=O)C2(N)CCC2)ccc1/C=C/C(=O)OC.COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(OC)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.Cn1c(-c2ncc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.[3H][B][3H].[Na+].[OH-].[U]
InChIInChI=1S/C37H41N5O7.2C36H38ClN5O6.C19H18ClN3O2.C18H24N2O5.BH2.Na.H2O.U/c1-42-29-19-25(10-13-28(29)32(24-7-4-5-8-24)33(42)34-38-21-27(48-3)22-39-34)35(45)41-37(15-6-16-37)36(46)40-26-12-9-23(11-14-31(43)44)30(20-26)49-18-17-47-2;2*1-42-28-18-24(9-12-27(28)31(23-6-3-4-7-23)32(42)33-38-20-25(37)21-39-33)34(45)41-36(14-5-15-36)35(46)40-26-11-8-22(10-13-30(43)44)29(19-26)48-17-16-47-2;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-23-10-11-25-15-12-14(20-17(22)18(19)8-3-9-18)6-4-13(15)5-7-16(21)24-2;;;;/h9-14,19-22,24H,4-8,15-18H2,1-3H3,(H,40,46)(H,41,45)(H,43,44);2*8-13,18-21,23H,3-7,14-17H2,1-2H3,(H,40,46)(H,41,45)(H,43,44);6-11H,2-5H2,1H3,(H,24,25);4-7,12H,3,8-11,19H2,1-2H3,(H,20,22);1H2;;1H2;/q;;;;;;+1;;/p-1/b14-11+;2*13-10+;;7-5+;;;;/i;;;;;1T2;;;
InChIKeyXWLSOSPUHBZOMW-NLQMUFEPSA-M
XLogP20.71
TPSA641.13 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds48
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003011.22
LogP ≤ 520.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158426808?
The IUPAC name of CID 158426808 (CID 158426808) is not available.
What is the SMILES notation for CID 158426808?
The canonical SMILES for CID 158426808 is COCCOc1cc(NC(=O)C2(N)CCC2)ccc1/C=C/C(=O)OC.COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.COCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(OC)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.Cn1c(-c2ncc(Cl)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.[3H][B][3H].[Na+].[OH-].[U].
What is the InChIKey of CID 158426808?
The InChIKey is XWLSOSPUHBZOMW-NLQMUFEPSA-M. The full InChI is InChI=1S/C37H41N5O7.2C36H38ClN5O6.C19H18ClN3O2.C18H24N2O5.BH2.Na.H2O.U/c1-42-29-19-25(10-13-28(29)32(24-7-4-5-8-24)33(42)34-38-21-27(48-3)22-39-34)35(45)41-37(15-6-16-37)36(46)40-26-12-9-23(11-14-31(43)44)30(20-26)49-18-17-47-2;2*1-42-28-18-24(9-12-27(28)31(23-6-3-4-7-23)32(42)33-38-20-25(37)21-39-33)34(45)41-36(14-5-15-36)35(46)40-26-11-8-22(10-13-30(43)44)29(19-26)48-17-16-47-2;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-23-10-11-25-15-12-14(20-17(22)18(19)8-3-9-18)6-4-13(15)5-7-16(21)24-2;;;;/h9-14,19-22,24H,4-8,15-18H2,1-3H3,(H,40,46)(H,41,45)(H,43,44);2*8-13,18-21,23H,3-7,14-17H2,1-2H3,(H,40,46)(H,41,45)(H,43,44);6-11H,2-5H2,1H3,(H,24,25);4-7,12H,3,8-11,19H2,1-2H3,(H,20,22);1H2;;1H2;/q;;;;;;+1;;/p-1/b14-11+;2*13-10+;;7-5+;;;;/i;;;;;1T2;;;.
What are the key properties of CID 158426808?
CID 158426808 has a molecular weight of 3011.22 g/mol, XLogP of 20.71, 48 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158426808 is sourced from PubChem (CID 158426808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).