CID 157292311

C120H136B19F4O34S4 — CID 157292311

About CID 157292311

CID 157292311 (PubChem CID 157292311) has the molecular formula C120H136B19F4O34S4 and a molecular weight of 2532.06 g/mol.

Molecular Properties

• Compound Name: CID 157292311
• PubChem CID: 157292311
• Molecular Formula: C120H136B19F4O34S4
• Molecular Weight: 2532.06 g/mol
• Exact Mass: 2533.95
• IUPAC Name: —
• SMILES: O=C(O)C(F)(F)SOO[O-].O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C1C2CC3C(OC(=O)C31)C2O.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C1C2CC3C(OC(=O)C31)C2O.O=C1OC2C3CC(C2OC(=O)C(F)(F)SOO[O-])C(C(=O)OCC24CC5CC(CC(O)(C5)C2)C4)C13.OCC12CC3CC(CC(O)(C3)C1)C2.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H26F2O10S.2C20H26O6.2C18H15S.C11H18O2.C9H10O5.C2H2F2O5S.B19/c23-22(24,35-34-33-29)19(27)32-16-11-2-12-14(18(26)31-15(12)16)13(11)17(25)30-8-20-3-9-1-10(4-20)6-21(28,5-9)7-20;2*21-15-11-2-12-14(18(23)26-16(12)15)13(11)17(22)25-8-19-3-9-1-10(4-19)6-20(24,5-9)7-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;3-2(4,1(5)6)10-9-8-7;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9/h9-16,28-29H,1-8H2;2*9-16,21,24H,1-8H2;2*1-15H;8-9,12-13H,1-7H2;2-7,10H,1H2,(H,11,12);7H,(H,5,6);/q;;;2*+1;;;;/p-2
• InChIKey: ZWOUUNJTMTYYKG-UHFFFAOYSA-L
• XLogP: 5.52
• TPSA: 529.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2532.06
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157292311?

The IUPAC name of CID 157292311 (CID 157292311) is not available.

What is the SMILES notation for CID 157292311?

The canonical SMILES for CID 157292311 is O=C(O)C(F)(F)SOO[O-].O=C(O)C1C2CC3C(OC(=O)C31)C2O.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C1C2CC3C(OC(=O)C31)C2O.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C1C2CC3C(OC(=O)C31)C2O.O=C1OC2C3CC(C2OC(=O)C(F)(F)SOO[O-])C(C(=O)OCC24CC5CC(CC(O)(C5)C2)C4)C13.OCC12CC3CC(CC(O)(C3)C1)C2.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 157292311?

The InChIKey is ZWOUUNJTMTYYKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H26F2O10S.2C20H26O6.2C18H15S.C11H18O2.C9H10O5.C2H2F2O5S.B19/c23-22(24,35-34-33-29)19(27)32-16-11-2-12-14(18(26)31-15(12)16)13(11)17(25)30-8-20-3-9-1-10(4-20)6-21(28,5-9)7-20;2*21-15-11-2-12-14(18(23)26-16(12)15)13(11)17(22)25-8-19-3-9-1-10(4-19)6-20(24,5-9)7-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6;3-2(4,1(5)6)10-9-8-7;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9/h9-16,28-29H,1-8H2;2*9-16,21,24H,1-8H2;2*1-15H;8-9,12-13H,1-7H2;2-7,10H,1H2,(H,11,12);7H,(H,5,6);/q;;;2*+1;;;;/p-2.

What are the key properties of CID 157292311?

CID 157292311 has a molecular weight of 2532.06 g/mol, XLogP of 5.52, 34 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157292311 is sourced from PubChem (CID 157292311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).