CID 162041853

C125H143BBrCl3F4N12O19S10 — CID 162041853

IUPAC—
SMILESC.CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(C3=CCN(C(C)=O)CC3)cc12.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C36H33ClF2N4O4.C23H28N2O4.C19H20N2O4.C17H15ClF2N2O.C16H18BrNO3.C13H22BNO3.CH4.ClH.S4.S3.S2.H2S/c1-21(44)29-19-42(32-11-10-24(16-28(29)32)23-12-14-41(15-13-23)22(2)45)20-34(46)43-18-25(38)17-33(43)36(47)40-31-9-5-7-27(35(31)39)26-6-3-4-8-30(26)37;1-15(26)20-13-25(14-22(28)29-23(3,4)5)21-7-6-18(12-19(20)21)17-8-10-24(11-9-17)16(2)27;1-12(22)17-10-21(11-19(24)25)18-4-3-15(9-16(17)18)14-5-7-20(8-6-14)13(2)23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;;;1-3-4-2;1-3-2;1-2;/h3-12,16,19,25,33H,13-15,17-18,20H2,1-2H3,(H,40,47);6-8,12-13H,9-11,14H2,1-5H3;3-5,9-10H,6-8,11H2,1-2H3,(H,24,25);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;6H,7-9H2,1-5H3;1H4;1H;;;;1H2/t25-,33+;;;10-,15+;;;;;;;;/m1..1......../s1
InChIKeyLOXRIANGPXAGHJ-QPDULVRDSA-N
MW2711.32 g/mol
LogP23.58
Rot. Bonds22

About CID 162041853

CID 162041853 (PubChem CID 162041853) has the molecular formula C125H143BBrCl3F4N12O19S10 and a molecular weight of 2711.32 g/mol.

Molecular Properties

Compound NameCID 162041853
PubChem CID162041853
Molecular FormulaC125H143BBrCl3F4N12O19S10
Molecular Weight2711.32 g/mol
Exact Mass2706.61
IUPAC Name—
SMILESC.CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(C3=CCN(C(C)=O)CC3)cc12.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C36H33ClF2N4O4.C23H28N2O4.C19H20N2O4.C17H15ClF2N2O.C16H18BrNO3.C13H22BNO3.CH4.ClH.S4.S3.S2.H2S/c1-21(44)29-19-42(32-11-10-24(16-28(29)32)23-12-14-41(15-13-23)22(2)45)20-34(46)43-18-25(38)17-33(43)36(47)40-31-9-5-7-27(35(31)39)26-6-3-4-8-30(26)37;1-15(26)20-13-25(14-22(28)29-23(3,4)5)21-7-6-18(12-19(20)21)17-8-10-24(11-9-17)16(2)27;1-12(22)17-10-21(11-19(24)25)18-4-3-15(9-16(17)18)14-5-7-20(8-6-14)13(2)23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;;;1-3-4-2;1-3-2;1-2;/h3-12,16,19,25,33H,13-15,17-18,20H2,1-2H3,(H,40,47);6-8,12-13H,9-11,14H2,1-5H3;3-5,9-10H,6-8,11H2,1-2H3,(H,24,25);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;6H,7-9H2,1-5H3;1H4;1H;;;;1H2/t25-,33+;;;10-,15+;;;;;;;;/m1..1......../s1
InChIKeyLOXRIANGPXAGHJ-QPDULVRDSA-N
XLogP23.58
TPSA368.14 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002711.32
LogP ≤ 523.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162041853?
The IUPAC name of CID 162041853 (CID 162041853) is not available.
What is the SMILES notation for CID 162041853?
The canonical SMILES for CID 162041853 is C.CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(C3=CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(C3=CCN(C(C)=O)CC3)cc12.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 162041853?
The InChIKey is LOXRIANGPXAGHJ-QPDULVRDSA-N. The full InChI is InChI=1S/C36H33ClF2N4O4.C23H28N2O4.C19H20N2O4.C17H15ClF2N2O.C16H18BrNO3.C13H22BNO3.CH4.ClH.S4.S3.S2.H2S/c1-21(44)29-19-42(32-11-10-24(16-28(29)32)23-12-14-41(15-13-23)22(2)45)20-34(46)43-18-25(38)17-33(43)36(47)40-31-9-5-7-27(35(31)39)26-6-3-4-8-30(26)37;1-15(26)20-13-25(14-22(28)29-23(3,4)5)21-7-6-18(12-19(20)21)17-8-10-24(11-9-17)16(2)27;1-12(22)17-10-21(11-19(24)25)18-4-3-15(9-16(17)18)14-5-7-20(8-6-14)13(2)23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;;;1-3-4-2;1-3-2;1-2;/h3-12,16,19,25,33H,13-15,17-18,20H2,1-2H3,(H,40,47);6-8,12-13H,9-11,14H2,1-5H3;3-5,9-10H,6-8,11H2,1-2H3,(H,24,25);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;6H,7-9H2,1-5H3;1H4;1H;;;;1H2/t25-,33+;;;10-,15+;;;;;;;;/m1..1......../s1.
What are the key properties of CID 162041853?
CID 162041853 has a molecular weight of 2711.32 g/mol, XLogP of 23.58, 22 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162041853 is sourced from PubChem (CID 162041853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).