CID 159406153

C163H167BCl2F6N45Na2O31 — CID 159406153

IUPAC—
SMILESCC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)ncnc32)[C@H](OC(F)(F)C(=O)O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)ncnc32)[C@H](OC(F)(F)C(=O)OC)[C@@H]1N=[N+]=[N-].COc1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1.O=C([O-])C(F)(F)Cl.[B].[H-].[H]/N=N/[H].[H][H].[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.[Na+].[Na+]
InChIInChI=1S/C35H34F2N8O6.C34H32F2N8O6.C32H32N8O4.C20H17ClO.C20H20N8O4.C10H12N8O3.C10H15N3O5.C2HClF2O2.B.H2N2.2Na.H2.H/c1-5-26-27(43-44-38)29(51-35(36,37)33(46)49-4)32(50-26)45-20-41-28-30(39-19-40-31(28)45)42-34(21-9-7-6-8-10-21,22-11-15-24(47-2)16-12-22)23-13-17-25(48-3)18-14-23;1-4-25-26(42-43-37)28(50-34(35,36)32(45)46)31(49-25)44-19-40-27-29(38-18-39-30(27)44)41-33(20-8-6-5-7-9-20,21-10-14-23(47-2)15-11-21)22-12-16-24(48-3)17-13-22;1-4-25-26(38-39-33)28(41)31(44-25)40-19-36-27-29(34-18-35-30(27)40)37-32(20-8-6-5-7-9-20,21-10-14-23(42-2)15-11-21)22-12-16-24(43-3)17-13-22;1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-3-13-14(26-27-21)16(31-11(2)29)20(32-13)28-10-24-15-17(22-9-23-18(15)28)25-19(30)12-7-5-4-6-8-12;11-8-6-9(14-2-13-8)18(3-15-6)10-7(20)5(16-17-12)4(1-19)21-10;1-4-7-8(12-13-11)9(16-5(2)14)10(18-7)17-6(3)15;3-2(4,5)1(6)7;;1-2;;;;/h6-20,26-27,29,32H,5H2,1-4H3,(H,39,40,42);5-19,25-26,28,31H,4H2,1-3H3,(H,45,46)(H,38,39,41);5-19,25-26,28,31,41H,4H2,1-3H3,(H,34,35,37);2-15H,1H3;4-10,13-14,16,20H,3H2,1-2H3,(H,22,23,25,30);2-5,7,10,19-20H,1H2,(H2,11,13,14);7-10H,4H2,1-3H3;(H,6,7);;1-2H;;;1H;/q;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;;;2-1+;;;;/t26-,27-,29-,32-;2*25-,26-,28-,31-;;13-,14-,16-,20-;4-,5-,7-,10-;7-,8-,9-,10?;;;;;;;/m111.111......./s1
InChIKeyMRLOEXHMJIYJDJ-YVMBJMITSA-M
MW3494.10 g/mol
LogP21.28
Rot. Bonds54

About CID 159406153

CID 159406153 (PubChem CID 159406153) has the molecular formula C163H167BCl2F6N45Na2O31 and a molecular weight of 3494.10 g/mol.

Molecular Properties

Compound NameCID 159406153
PubChem CID159406153
Molecular FormulaC163H167BCl2F6N45Na2O31
Molecular Weight3494.10 g/mol
Exact Mass3491.20
IUPAC Name—
SMILESCC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)ncnc32)[C@H](OC(F)(F)C(=O)O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)ncnc32)[C@H](OC(F)(F)C(=O)OC)[C@@H]1N=[N+]=[N-].COc1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1.O=C([O-])C(F)(F)Cl.[B].[H-].[H]/N=N/[H].[H][H].[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.[Na+].[Na+]
InChIInChI=1S/C35H34F2N8O6.C34H32F2N8O6.C32H32N8O4.C20H17ClO.C20H20N8O4.C10H12N8O3.C10H15N3O5.C2HClF2O2.B.H2N2.2Na.H2.H/c1-5-26-27(43-44-38)29(51-35(36,37)33(46)49-4)32(50-26)45-20-41-28-30(39-19-40-31(28)45)42-34(21-9-7-6-8-10-21,22-11-15-24(47-2)16-12-22)23-13-17-25(48-3)18-14-23;1-4-25-26(42-43-37)28(50-34(35,36)32(45)46)31(49-25)44-19-40-27-29(38-18-39-30(27)44)41-33(20-8-6-5-7-9-20,21-10-14-23(47-2)15-11-21)22-12-16-24(48-3)17-13-22;1-4-25-26(38-39-33)28(41)31(44-25)40-19-36-27-29(34-18-35-30(27)40)37-32(20-8-6-5-7-9-20,21-10-14-23(42-2)15-11-21)22-12-16-24(43-3)17-13-22;1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-3-13-14(26-27-21)16(31-11(2)29)20(32-13)28-10-24-15-17(22-9-23-18(15)28)25-19(30)12-7-5-4-6-8-12;11-8-6-9(14-2-13-8)18(3-15-6)10-7(20)5(16-17-12)4(1-19)21-10;1-4-7-8(12-13-11)9(16-5(2)14)10(18-7)17-6(3)15;3-2(4,5)1(6)7;;1-2;;;;/h6-20,26-27,29,32H,5H2,1-4H3,(H,39,40,42);5-19,25-26,28,31H,4H2,1-3H3,(H,45,46)(H,38,39,41);5-19,25-26,28,31,41H,4H2,1-3H3,(H,34,35,37);2-15H,1H3;4-10,13-14,16,20H,3H2,1-2H3,(H,22,23,25,30);2-5,7,10,19-20H,1H2,(H2,11,13,14);7-10H,4H2,1-3H3;(H,6,7);;1-2H;;;1H;/q;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;;;2-1+;;;;/t26-,27-,29-,32-;2*25-,26-,28-,31-;;13-,14-,16-,20-;4-,5-,7-,10-;7-,8-,9-,10?;;;;;;;/m111.111......./s1
InChIKeyMRLOEXHMJIYJDJ-YVMBJMITSA-M
XLogP21.28
TPSA1031.24 Ų
H-Bond Donors11
H-Bond Acceptors62
Rotatable Bonds54
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003494.10
LogP ≤ 521.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1062

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Frequently Asked Questions

What is the IUPAC name of CID 159406153?
The IUPAC name of CID 159406153 (CID 159406153) is not available.
What is the SMILES notation for CID 159406153?
The canonical SMILES for CID 159406153 is CC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)ncnc32)[C@H](OC(F)(F)C(=O)O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)ncnc32)[C@H](OC(F)(F)C(=O)OC)[C@@H]1N=[N+]=[N-].COc1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1.O=C([O-])C(F)(F)Cl.[B].[H-].[H]/N=N/[H].[H][H].[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.[Na+].[Na+].
What is the InChIKey of CID 159406153?
The InChIKey is MRLOEXHMJIYJDJ-YVMBJMITSA-M. The full InChI is InChI=1S/C35H34F2N8O6.C34H32F2N8O6.C32H32N8O4.C20H17ClO.C20H20N8O4.C10H12N8O3.C10H15N3O5.C2HClF2O2.B.H2N2.2Na.H2.H/c1-5-26-27(43-44-38)29(51-35(36,37)33(46)49-4)32(50-26)45-20-41-28-30(39-19-40-31(28)45)42-34(21-9-7-6-8-10-21,22-11-15-24(47-2)16-12-22)23-13-17-25(48-3)18-14-23;1-4-25-26(42-43-37)28(50-34(35,36)32(45)46)31(49-25)44-19-40-27-29(38-18-39-30(27)44)41-33(20-8-6-5-7-9-20,21-10-14-23(47-2)15-11-21)22-12-16-24(48-3)17-13-22;1-4-25-26(38-39-33)28(41)31(44-25)40-19-36-27-29(34-18-35-30(27)40)37-32(20-8-6-5-7-9-20,21-10-14-23(42-2)15-11-21)22-12-16-24(43-3)17-13-22;1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-3-13-14(26-27-21)16(31-11(2)29)20(32-13)28-10-24-15-17(22-9-23-18(15)28)25-19(30)12-7-5-4-6-8-12;11-8-6-9(14-2-13-8)18(3-15-6)10-7(20)5(16-17-12)4(1-19)21-10;1-4-7-8(12-13-11)9(16-5(2)14)10(18-7)17-6(3)15;3-2(4,5)1(6)7;;1-2;;;;/h6-20,26-27,29,32H,5H2,1-4H3,(H,39,40,42);5-19,25-26,28,31H,4H2,1-3H3,(H,45,46)(H,38,39,41);5-19,25-26,28,31,41H,4H2,1-3H3,(H,34,35,37);2-15H,1H3;4-10,13-14,16,20H,3H2,1-2H3,(H,22,23,25,30);2-5,7,10,19-20H,1H2,(H2,11,13,14);7-10H,4H2,1-3H3;(H,6,7);;1-2H;;;1H;/q;;;;;;;;;;2*+1;;-1/p-1/b;;;;;;;;;2-1+;;;;/t26-,27-,29-,32-;2*25-,26-,28-,31-;;13-,14-,16-,20-;4-,5-,7-,10-;7-,8-,9-,10?;;;;;;;/m111.111......./s1.
What are the key properties of CID 159406153?
CID 159406153 has a molecular weight of 3494.10 g/mol, XLogP of 21.28, 54 rotatable bonds, 11 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159406153 is sourced from PubChem (CID 159406153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).