C52H59Cl6NO18 — CID 76808405

About

(PubChem CID 76808405) has the molecular formula C52H59Cl6NO18 and a molecular weight of 1198.75 g/mol.

Molecular Properties

• PubChem CID: 76808405
• Molecular Formula: C52H59Cl6NO18
• Molecular Weight: 1198.75 g/mol
• Exact Mass: 1195.19
• IUPAC Name: —
• SMILES: CC(=O)OC12COC1CC(OC(=O)OCC(Cl)(Cl)Cl)C1(C)C(=O)C(OC(=O)OCC(Cl)(Cl)Cl)C3=C(C)C(OC(=O)C4OC(C)(C)N(C(=O)OC(C)(C)C)C4c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
• InChI: InChI=1S/C52H59Cl6NO18/c1-26-30(71-41(63)36-34(28-17-13-11-14-18-28)59(47(8,9)76-36)42(64)77-45(3,4)5)22-50(67)39(74-40(62)29-19-15-12-16-20-29)37-48(10,38(61)35(33(26)46(50,6)7)73-44(66)70-25-52(56,57)58)31(72-43(65)69-24-51(53,54)55)21-32-49(37,23-68-32)75-27(2)60/h11-20,30-32,34-37,39,67H,21-25H2,1-10H3
• InChIKey: LLLJXWNWAFHRTB-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 235.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.75
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ?

The IUPAC name of (CID 76808405) is not available.

What is the SMILES notation for ?

The canonical SMILES for is CC(=O)OC12COC1CC(OC(=O)OCC(Cl)(Cl)Cl)C1(C)C(=O)C(OC(=O)OCC(Cl)(Cl)Cl)C3=C(C)C(OC(=O)C4OC(C)(C)N(C(=O)OC(C)(C)C)C4c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C.

What is the InChIKey of ?

The InChIKey is LLLJXWNWAFHRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59Cl6NO18/c1-26-30(71-41(63)36-34(28-17-13-11-14-18-28)59(47(8,9)76-36)42(64)77-45(3,4)5)22-50(67)39(74-40(62)29-19-15-12-16-20-29)37-48(10,38(61)35(33(26)46(50,6)7)73-44(66)70-25-52(56,57)58)31(72-43(65)69-24-51(53,54)55)21-32-49(37,23-68-32)75-27(2)60/h11-20,30-32,34-37,39,67H,21-25H2,1-10H3.

What are the key properties of ?

has a molecular weight of 1198.75 g/mol, XLogP of 9.81, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for is sourced from PubChem (CID 76808405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).