CID 157419698

C103H126B3ClF15O23S4 — CID 157419698

About CID 157419698

CID 157419698 (PubChem CID 157419698) has the molecular formula C103H126B3ClF15O23S4 and a molecular weight of 2213.24 g/mol.

Molecular Properties

• Compound Name: CID 157419698
• PubChem CID: 157419698
• Molecular Formula: C103H126B3ClF15O23S4
• Molecular Weight: 2213.24 g/mol
• Exact Mass: 2211.73
• IUPAC Name: —
• SMILES: C.C.C.C1CCOC1.CCOC(=O)COc1ccc(S)cc1C.CCOC(=O)COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCC)cc1C.CCOC(=O)COc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.ClCC1CO1.FC(F)(F)c1ccc(OCC2CO2)cc1.Oc1ccc(C(F)(F)F)cc1.[B][B][B]
• InChI: InChI=1S/C23H27F3O5S.2C21H23F3O5S.C11H14O3S.C10H9F3O2.C7H5F3O.C4H8O.C3H5ClO.3CH4.B3/c1-4-28-19(13-30-18-8-6-17(7-9-18)23(24,25)26)15-32-20-10-11-21(16(3)12-20)31-14-22(27)29-5-2;1-3-27-20(26)12-29-19-9-8-18(10-14(19)2)30-13-16(25)11-28-17-6-4-15(5-7-17)21(22,23)24;1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;4-1-3-2-5-3;;;;1-3-2/h6-12,19H,4-5,13-15H2,1-3H3;4-10,16,25H,3,11-13H2,1-2H3;4-10,17H,3,11-13H2,1-2H3,(H,25,26);4-6,15H,3,7H2,1-2H3;1-4,9H,5-6H2;1-4,11H;1-4H2;3H,1-2H2;3*1H4
• InChIKey: ZONHEJMKOCRZCR-UHFFFAOYSA-N
• XLogP: 24.38
• TPSA: 283.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.24
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157419698?

The IUPAC name of CID 157419698 (CID 157419698) is not available.

What is the SMILES notation for CID 157419698?

The canonical SMILES for CID 157419698 is C.C.C.C1CCOC1.CCOC(=O)COc1ccc(S)cc1C.CCOC(=O)COc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCC)cc1C.CCOC(=O)COc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)cc1C.CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.ClCC1CO1.FC(F)(F)c1ccc(OCC2CO2)cc1.Oc1ccc(C(F)(F)F)cc1.[B][B][B].

What is the InChIKey of CID 157419698?

The InChIKey is ZONHEJMKOCRZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O5S.2C21H23F3O5S.C11H14O3S.C10H9F3O2.C7H5F3O.C4H8O.C3H5ClO.3CH4.B3/c1-4-28-19(13-30-18-8-6-17(7-9-18)23(24,25)26)15-32-20-10-11-21(16(3)12-20)31-14-22(27)29-5-2;1-3-27-20(26)12-29-19-9-8-18(10-14(19)2)30-13-16(25)11-28-17-6-4-15(5-7-17)21(22,23)24;1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9;8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;4-1-3-2-5-3;;;;1-3-2/h6-12,19H,4-5,13-15H2,1-3H3;4-10,16,25H,3,11-13H2,1-2H3;4-10,17H,3,11-13H2,1-2H3,(H,25,26);4-6,15H,3,7H2,1-2H3;1-4,9H,5-6H2;1-4,11H;1-4H2;3H,1-2H2;3*1H4;.

What are the key properties of CID 157419698?

CID 157419698 has a molecular weight of 2213.24 g/mol, XLogP of 24.38, 41 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157419698 is sourced from PubChem (CID 157419698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).