CID 159044004

C95H109Cl7F4N22O24S11 — CID 159044004

About CID 159044004

CID 159044004 (PubChem CID 159044004) has the molecular formula C95H109Cl7F4N22O24S11 and a molecular weight of 2619.95 g/mol.

Molecular Properties

• Compound Name: CID 159044004
• PubChem CID: 159044004
• Molecular Formula: C95H109Cl7F4N22O24S11
• Molecular Weight: 2619.95 g/mol
• Exact Mass: 2614.27
• IUPAC Name: —
• SMILES: CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1.COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)c1.COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c1.COC(=O)c1cc(N)nc(Cl)c1.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.S.S=S.S=S=S.S=S=S=S
• InChI: InChI=1S/C28H25ClFN7O5.C17H21ClFN3O5.C16H14N4O3.C12H13ClFN3O3.C10H16FNO4.C7H7ClN2O2.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-14(38)26-20-6-16(18-10-31-15(2)32-11-18)4-5-21(20)37(35-26)13-25(39)36-12-19(30)9-22(36)27(40)34-24-8-17(28(41)42-3)7-23(29)33-24;1-17(2,3)27-16(25)22-8-10(19)7-11(22)14(23)21-13-6-9(15(24)26-4)5-12(18)20-13;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-20-12(19)6-2-9(13)16-10(3-6)17-11(18)8-4-7(14)5-15-8;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-12-7(11)4-2-5(8)10-6(9)3-4;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,33,34,40);5-6,10-11H,7-8H2,1-4H3,(H,20,21,23);3-7H,8H2,1-2H3,(H,22,23);2-3,7-8,15H,4-5H2,1H3,(H,16,17,18);6-7H,4-5H2,1-3H3,(H,13,14);2-3H,1H3,(H2,9,10);2-4H,1H3;1H3;2*1H;;;;1H2/t19-,22+;10-,11+;;7-,8+;6-,7+;;;;;;;;;/m11.11........./s1
• InChIKey: FRFARSWQMODXAF-HPKGMZLSSA-N
• XLogP: 13.54
• TPSA: 609.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 19
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2619.95
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159044004?

The IUPAC name of CID 159044004 (CID 159044004) is not available.

What is the SMILES notation for CID 159044004?

The canonical SMILES for CID 159044004 is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2)c1.COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)c1.COC(=O)c1cc(Cl)nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)c1.COC(=O)c1cc(N)nc(Cl)c1.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.S.S=S.S=S=S.S=S=S=S.

What is the InChIKey of CID 159044004?

The InChIKey is FRFARSWQMODXAF-HPKGMZLSSA-N. The full InChI is InChI=1S/C28H25ClFN7O5.C17H21ClFN3O5.C16H14N4O3.C12H13ClFN3O3.C10H16FNO4.C7H7ClN2O2.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-14(38)26-20-6-16(18-10-31-15(2)32-11-18)4-5-21(20)37(35-26)13-25(39)36-12-19(30)9-22(36)27(40)34-24-8-17(28(41)42-3)7-23(29)33-24;1-17(2,3)27-16(25)22-8-10(19)7-11(22)14(23)21-13-6-9(15(24)26-4)5-12(18)20-13;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-20-12(19)6-2-9(13)16-10(3-6)17-11(18)8-4-7(14)5-15-8;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-12-7(11)4-2-5(8)10-6(9)3-4;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,33,34,40);5-6,10-11H,7-8H2,1-4H3,(H,20,21,23);3-7H,8H2,1-2H3,(H,22,23);2-3,7-8,15H,4-5H2,1H3,(H,16,17,18);6-7H,4-5H2,1-3H3,(H,13,14);2-3H,1H3,(H2,9,10);2-4H,1H3;1H3;2*1H;;;;1H2/t19-,22+;10-,11+;;7-,8+;6-,7+;;;;;;;;;/m11.11........./s1.

What are the key properties of CID 159044004?

CID 159044004 has a molecular weight of 2619.95 g/mol, XLogP of 13.54, 19 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159044004 is sourced from PubChem (CID 159044004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).