CID 46890899

C40H44N2O6 — CID 46890899

IUPAC—
SMILESO=C(NCc1cccc(CNC(=O)C23CC4CC(C2)C2(OOC5(CCCCC5)O2)C(C4)C3)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H44N2O6/c43-36(38-20-28-18-29(21-38)40(30(19-28)22-38)46-39(47-48-40)15-6-1-7-16-39)41-23-26-9-8-10-27(17-26)24-42-37(44)45-25-35-33-13-4-2-11-31(33)32-12-3-5-14-34(32)35/h2-5,8-14,17,28-30,35H,1,6-7,15-16,18-25H2,(H,41,43)(H,42,44)
InChIKeyPSOMXFONCISKRS-UHFFFAOYSA-N
MW648.80 g/mol
LogP7.50
Rot. Bonds7

About CID 46890899

CID 46890899 (PubChem CID 46890899) has the molecular formula C40H44N2O6 and a molecular weight of 648.80 g/mol.

Molecular Properties

Compound NameCID 46890899
PubChem CID46890899
Molecular FormulaC40H44N2O6
Molecular Weight648.80 g/mol
Exact Mass648.32
IUPAC Name—
SMILESO=C(NCc1cccc(CNC(=O)C23CC4CC(C2)C2(OOC5(CCCCC5)O2)C(C4)C3)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H44N2O6/c43-36(38-20-28-18-29(21-38)40(30(19-28)22-38)46-39(47-48-40)15-6-1-7-16-39)41-23-26-9-8-10-27(17-26)24-42-37(44)45-25-35-33-13-4-2-11-31(33)32-12-3-5-14-34(32)35/h2-5,8-14,17,28-30,35H,1,6-7,15-16,18-25H2,(H,41,43)(H,42,44)
InChIKeyPSOMXFONCISKRS-UHFFFAOYSA-N
XLogP7.50
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 46890899?
The IUPAC name of CID 46890899 (CID 46890899) is not available.
What is the SMILES notation for CID 46890899?
The canonical SMILES for CID 46890899 is O=C(NCc1cccc(CNC(=O)C23CC4CC(C2)C2(OOC5(CCCCC5)O2)C(C4)C3)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of CID 46890899?
The InChIKey is PSOMXFONCISKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O6/c43-36(38-20-28-18-29(21-38)40(30(19-28)22-38)46-39(47-48-40)15-6-1-7-16-39)41-23-26-9-8-10-27(17-26)24-42-37(44)45-25-35-33-13-4-2-11-31(33)32-12-3-5-14-34(32)35/h2-5,8-14,17,28-30,35H,1,6-7,15-16,18-25H2,(H,41,43)(H,42,44).
What are the key properties of CID 46890899?
CID 46890899 has a molecular weight of 648.80 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46890899 is sourced from PubChem (CID 46890899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).