CID 158548348

C103H133F10O24RbS3 — CID 158548348

About CID 158548348

CID 158548348 (PubChem CID 158548348) has the molecular formula C103H133F10O24RbS3 and a molecular weight of 2126.82 g/mol.

Molecular Properties

• Compound Name: CID 158548348
• PubChem CID: 158548348
• Molecular Formula: C103H133F10O24RbS3
• Molecular Weight: 2126.82 g/mol
• Exact Mass: 2124.73
• IUPAC Name: —
• SMILES: CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CF)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.O=S(=O)([O-])F.[Rb+].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H27F5O7S.C20H28F4O4.C20H32O2.C18H13S.C13H18O5.C12H16O3.FHO3S.Rb/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-4-17(2,3)15(25)28-19-8-12-5-13(9-19)7-18(6-12,11-19)16(26)27-14(10-21)20(22,23)24;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5(2,3)4;/h11-13H,4-10H2,1-3H3,(H,28,29,30);12-14H,4-11H2,1-3H3;12-17H,5-11H2,1-4H3;1-13H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;(H,2,3,4);/q;;;+1;;;;+1/p-2
• InChIKey: HPKHJWXZFUIBKD-UHFFFAOYSA-L
• XLogP: 19.41
• TPSA: 354.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.82
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158548348?

The IUPAC name of CID 158548348 (CID 158548348) is not available.

What is the SMILES notation for CID 158548348?

The canonical SMILES for CID 158548348 is CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CF)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.O=S(=O)([O-])F.[Rb+].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of CID 158548348?

The InChIKey is HPKHJWXZFUIBKD-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H27F5O7S.C20H28F4O4.C20H32O2.C18H13S.C13H18O5.C12H16O3.FHO3S.Rb/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-4-17(2,3)15(25)28-19-8-12-5-13(9-19)7-18(6-12,11-19)16(26)27-14(10-21)20(22,23)24;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5(2,3)4;/h11-13H,4-10H2,1-3H3,(H,28,29,30);12-14H,4-11H2,1-3H3;12-17H,5-11H2,1-4H3;1-13H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;(H,2,3,4);/q;;;+1;;;;+1/p-2.

What are the key properties of CID 158548348?

CID 158548348 has a molecular weight of 2126.82 g/mol, XLogP of 19.41, 24 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158548348 is sourced from PubChem (CID 158548348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).