CID 160720206

C183H217BClF19KN9NaO28 — CID 160720206

IUPAC—
SMILESC.CC(C)(C)[O-].COC(=O)C1CC(C#N)(c2ccc(F)cc2)CCC1=O.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.Cl.N#CC1(c2ccc(F)cc2)CCC(=O)CC1.N#CC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.N#CCc1ccc(F)cc1.NC1CC1.O=C1CCC(CO)(c2ccc(F)cc2)CC1.O=CC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.OCC1(c2ccc(F)cc2)CCC(NC2CC2)CC1.OCC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.OCCO.[B].[H-].[K+].[Na+]
InChIInChI=1S/C27H30F4N2O4.C26H29F4NO3.C16H22FNO.C15H14FNO3.C15H16FNO2.C15H19FO3.C15H17FO3.C13H12FNO.C13H15FO2.C10H9F3O3.C8H6FN.C4H9O.C3H7N.C2H6O2.CH4.B.ClH.K.Na.H/c1-25(36,27(29,30)31)18-4-2-17(3-5-18)23(34)33(21-10-11-21)22-12-14-26(15-13-22,16-37-24(32)35)19-6-8-20(28)9-7-19;1-24(34,26(28,29)30)18-4-2-17(3-5-18)23(33)31(21-10-11-21)22-12-14-25(16-32,15-13-22)19-6-8-20(27)9-7-19;17-13-3-1-12(2-4-13)16(11-19)9-7-15(8-10-16)18-14-5-6-14;1-20-14(19)12-8-15(9-17,7-6-13(12)18)10-2-4-11(16)5-3-10;3*16-13-3-1-12(2-4-13)14(11-17)5-7-15(8-6-14)18-9-10-19-15;2*14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15;9-8-3-1-7(2-4-8)5-6-10;1-4(2,3)5;4-3-1-2-3;3-1-2-4;;;;;;/h2-9,21-22,36H,10-16H2,1H3,(H2,32,35);2-9,21-22,32,34H,10-16H2,1H3;1-4,14-15,18-19H,5-11H2;2-5,12H,6-8H2,1H3;1-4H,5-10H2;1-4,17H,5-11H2;1-4,11H,5-10H2;1-4H,5-8H2;1-4,15H,5-9H2;2-5,16H,1H3,(H,14,15);1-4H,5H2;1-3H3;3H,1-2,4H2;3-4H,1-2H2;1H4;;1H;;;/q;;;;;;;;;;;-1;;;;;;2*+1;-1/t22?,25-,26?;22?,24-,25?;;;;;;;;9-;;;;;;;;;;/m00.......0........../s1
InChIKeyMADVUJDXELMRGO-GLYAXIBNSA-N
MW3460.10 g/mol
LogP25.98
Rot. Bonds31

About CID 160720206

CID 160720206 (PubChem CID 160720206) has the molecular formula C183H217BClF19KN9NaO28 and a molecular weight of 3460.10 g/mol.

Molecular Properties

Compound NameCID 160720206
PubChem CID160720206
Molecular FormulaC183H217BClF19KN9NaO28
Molecular Weight3460.10 g/mol
Exact Mass3457.48
IUPAC Name—
SMILESC.CC(C)(C)[O-].COC(=O)C1CC(C#N)(c2ccc(F)cc2)CCC1=O.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.Cl.N#CC1(c2ccc(F)cc2)CCC(=O)CC1.N#CC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.N#CCc1ccc(F)cc1.NC1CC1.O=C1CCC(CO)(c2ccc(F)cc2)CC1.O=CC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.OCC1(c2ccc(F)cc2)CCC(NC2CC2)CC1.OCC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.OCCO.[B].[H-].[K+].[Na+]
InChIInChI=1S/C27H30F4N2O4.C26H29F4NO3.C16H22FNO.C15H14FNO3.C15H16FNO2.C15H19FO3.C15H17FO3.C13H12FNO.C13H15FO2.C10H9F3O3.C8H6FN.C4H9O.C3H7N.C2H6O2.CH4.B.ClH.K.Na.H/c1-25(36,27(29,30)31)18-4-2-17(3-5-18)23(34)33(21-10-11-21)22-12-14-26(15-13-22,16-37-24(32)35)19-6-8-20(28)9-7-19;1-24(34,26(28,29)30)18-4-2-17(3-5-18)23(33)31(21-10-11-21)22-12-14-25(16-32,15-13-22)19-6-8-20(27)9-7-19;17-13-3-1-12(2-4-13)16(11-19)9-7-15(8-10-16)18-14-5-6-14;1-20-14(19)12-8-15(9-17,7-6-13(12)18)10-2-4-11(16)5-3-10;3*16-13-3-1-12(2-4-13)14(11-17)5-7-15(8-6-14)18-9-10-19-15;2*14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15;9-8-3-1-7(2-4-8)5-6-10;1-4(2,3)5;4-3-1-2-3;3-1-2-4;;;;;;/h2-9,21-22,36H,10-16H2,1H3,(H2,32,35);2-9,21-22,32,34H,10-16H2,1H3;1-4,14-15,18-19H,5-11H2;2-5,12H,6-8H2,1H3;1-4H,5-10H2;1-4,17H,5-11H2;1-4,11H,5-10H2;1-4H,5-8H2;1-4,15H,5-9H2;2-5,16H,1H3,(H,14,15);1-4H,5H2;1-3H3;3H,1-2,4H2;3-4H,1-2H2;1H4;;1H;;;/q;;;;;;;;;;;-1;;;;;;2*+1;-1/t22?,25-,26?;22?,24-,25?;;;;;;;;9-;;;;;;;;;;/m00.......0........../s1
InChIKeyMADVUJDXELMRGO-GLYAXIBNSA-N
XLogP25.98
TPSA618.54 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds31
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003460.10
LogP ≤ 525.98
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 160720206 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160720206?
The IUPAC name of CID 160720206 (CID 160720206) is not available.
What is the SMILES notation for CID 160720206?
The canonical SMILES for CID 160720206 is C.CC(C)(C)[O-].COC(=O)C1CC(C#N)(c2ccc(F)cc2)CCC1=O.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.Cl.N#CC1(c2ccc(F)cc2)CCC(=O)CC1.N#CC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.N#CCc1ccc(F)cc1.NC1CC1.O=C1CCC(CO)(c2ccc(F)cc2)CC1.O=CC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.OCC1(c2ccc(F)cc2)CCC(NC2CC2)CC1.OCC1(c2ccc(F)cc2)CCC2(CC1)OCCO2.OCCO.[B].[H-].[K+].[Na+].
What is the InChIKey of CID 160720206?
The InChIKey is MADVUJDXELMRGO-GLYAXIBNSA-N. The full InChI is InChI=1S/C27H30F4N2O4.C26H29F4NO3.C16H22FNO.C15H14FNO3.C15H16FNO2.C15H19FO3.C15H17FO3.C13H12FNO.C13H15FO2.C10H9F3O3.C8H6FN.C4H9O.C3H7N.C2H6O2.CH4.B.ClH.K.Na.H/c1-25(36,27(29,30)31)18-4-2-17(3-5-18)23(34)33(21-10-11-21)22-12-14-26(15-13-22,16-37-24(32)35)19-6-8-20(28)9-7-19;1-24(34,26(28,29)30)18-4-2-17(3-5-18)23(33)31(21-10-11-21)22-12-14-25(16-32,15-13-22)19-6-8-20(27)9-7-19;17-13-3-1-12(2-4-13)16(11-19)9-7-15(8-10-16)18-14-5-6-14;1-20-14(19)12-8-15(9-17,7-6-13(12)18)10-2-4-11(16)5-3-10;3*16-13-3-1-12(2-4-13)14(11-17)5-7-15(8-6-14)18-9-10-19-15;2*14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15;9-8-3-1-7(2-4-8)5-6-10;1-4(2,3)5;4-3-1-2-3;3-1-2-4;;;;;;/h2-9,21-22,36H,10-16H2,1H3,(H2,32,35);2-9,21-22,32,34H,10-16H2,1H3;1-4,14-15,18-19H,5-11H2;2-5,12H,6-8H2,1H3;1-4H,5-10H2;1-4,17H,5-11H2;1-4,11H,5-10H2;1-4H,5-8H2;1-4,15H,5-9H2;2-5,16H,1H3,(H,14,15);1-4H,5H2;1-3H3;3H,1-2,4H2;3-4H,1-2H2;1H4;;1H;;;/q;;;;;;;;;;;-1;;;;;;2*+1;-1/t22?,25-,26?;22?,24-,25?;;;;;;;;9-;;;;;;;;;;/m00.......0........../s1.
What are the key properties of CID 160720206?
CID 160720206 has a molecular weight of 3460.10 g/mol, XLogP of 25.98, 31 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160720206 is sourced from PubChem (CID 160720206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).