CID 169428294

C81H94BN2O19 — CID 169428294

About CID 169428294

CID 169428294 (PubChem CID 169428294) has the molecular formula C81H94BN2O19 and a molecular weight of 1410.45 g/mol.

Molecular Properties

• Compound Name: CID 169428294
• PubChem CID: 169428294
• Molecular Formula: C81H94BN2O19
• Molecular Weight: 1410.45 g/mol
• Exact Mass: 1409.65
• IUPAC Name: —
• SMILES: COC(=O)C1C(C(=O)OC)C1(C)C.COC(=O)[C@@H]1C(C)(C)[C@]1(Cc1ccc(OCc2ccccc2)cc1)C(=O)OC.COC(=O)[C@H]1C(C)(C)[C@]1(Cc1ccc(OCc2ccccc2)cc1)C(=O)OC.COC(=O)[C@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1(C)C.[B]
• InChI: InChI=1S/C26H28N2O5.2C23H26O5.C9H14O4.B/c1-16-13-18(20-7-5-6-8-21(20)27-16)15-33-19-11-9-17(10-12-19)14-26(24(30)32-4)22(23(29)28-31)25(26,2)3;2*1-22(2)19(20(24)26-3)23(22,21(25)27-4)14-16-10-12-18(13-11-16)28-15-17-8-6-5-7-9-17;1-9(2)5(7(10)12-3)6(9)8(11)13-4;/h5-13,22,31H,14-15H2,1-4H3,(H,28,29);2*5-13,19H,14-15H2,1-4H3;5-6H,1-4H3;/t22?,26-;19-,23+;19-,23-;;/m010../s1
• InChIKey: BNDDSTLGOIBYFR-MEQGJPCPSA-N
• XLogP: 11.80
• TPSA: 274.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.45
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 169428294?

The IUPAC name of CID 169428294 (CID 169428294) is not available.

What is the SMILES notation for CID 169428294?

The canonical SMILES for CID 169428294 is COC(=O)C1C(C(=O)OC)C1(C)C.COC(=O)[C@@H]1C(C)(C)[C@]1(Cc1ccc(OCc2ccccc2)cc1)C(=O)OC.COC(=O)[C@H]1C(C)(C)[C@]1(Cc1ccc(OCc2ccccc2)cc1)C(=O)OC.COC(=O)[C@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1(C)C.[B].

What is the InChIKey of CID 169428294?

The InChIKey is BNDDSTLGOIBYFR-MEQGJPCPSA-N. The full InChI is InChI=1S/C26H28N2O5.2C23H26O5.C9H14O4.B/c1-16-13-18(20-7-5-6-8-21(20)27-16)15-33-19-11-9-17(10-12-19)14-26(24(30)32-4)22(23(29)28-31)25(26,2)3;2*1-22(2)19(20(24)26-3)23(22,21(25)27-4)14-16-10-12-18(13-11-16)28-15-17-8-6-5-7-9-17;1-9(2)5(7(10)12-3)6(9)8(11)13-4;/h5-13,22,31H,14-15H2,1-4H3,(H,28,29);2*5-13,19H,14-15H2,1-4H3;5-6H,1-4H3;/t22?,26-;19-,23+;19-,23-;;/m010../s1.

What are the key properties of CID 169428294?

CID 169428294 has a molecular weight of 1410.45 g/mol, XLogP of 11.80, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 169428294 is sourced from PubChem (CID 169428294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).