CID 157073243

C96H113Cl7F4N22O24S11 — CID 157073243

IUPAC—
SMILESC.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
InChIInChI=1S/C28H25ClFN7O5.C17H21ClFN3O5.C16H14N4O3.C12H13ClFN3O3.C10H16FNO4.C7H7ClN2O2.C4H6N2.CH3ClO2S.CH4.2ClH.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;1H4;2*1H;;;;1H2/t19-,22+;10-,11+;;7-,8+;6-,7+;;;;;;;;;;/m11.11........../s1
InChIKeyAZQXGGPEXNSCED-ZOYFBLEGSA-N
MW2635.99 g/mol
LogP14.17
Rot. Bonds19

About CID 157073243

CID 157073243 (PubChem CID 157073243) has the molecular formula C96H113Cl7F4N22O24S11 and a molecular weight of 2635.99 g/mol.

Molecular Properties

Compound NameCID 157073243
PubChem CID157073243
Molecular FormulaC96H113Cl7F4N22O24S11
Molecular Weight2635.99 g/mol
Exact Mass2630.30
IUPAC Name—
SMILESC.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
InChIInChI=1S/C28H25ClFN7O5.C17H21ClFN3O5.C16H14N4O3.C12H13ClFN3O3.C10H16FNO4.C7H7ClN2O2.C4H6N2.CH3ClO2S.CH4.2ClH.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;1H4;2*1H;;;;1H2/t19-,22+;10-,11+;;7-,8+;6-,7+;;;;;;;;;;/m11.11........../s1
InChIKeyAZQXGGPEXNSCED-ZOYFBLEGSA-N
XLogP14.17
TPSA609.40 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds19
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002635.99
LogP ≤ 514.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze CID 157073243 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 157073243?
The IUPAC name of CID 157073243 (CID 157073243) is not available.
What is the SMILES notation for CID 157073243?
The canonical SMILES for CID 157073243 is C.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 157073243?
The InChIKey is AZQXGGPEXNSCED-ZOYFBLEGSA-N. The full InChI is InChI=1S/C28H25ClFN7O5.C17H21ClFN3O5.C16H14N4O3.C12H13ClFN3O3.C10H16FNO4.C7H7ClN2O2.C4H6N2.CH3ClO2S.CH4.2ClH.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;1H4;2*1H;;;;1H2/t19-,22+;10-,11+;;7-,8+;6-,7+;;;;;;;;;;/m11.11........../s1.
What are the key properties of CID 157073243?
CID 157073243 has a molecular weight of 2635.99 g/mol, XLogP of 14.17, 19 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157073243 is sourced from PubChem (CID 157073243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).