CID 59729324

C29H38N2O6 — CID 59729324

IUPAC—
SMILESO=C1CN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC(=O)N1
InChIInChI=1S/C29H38N2O6/c32-26-17-31(18-27(33)30-26)10-1-11-34-25-4-2-21(3-5-25)22-6-8-28(9-7-22)35-29(37-36-28)23-13-19-12-20(15-23)16-24(29)14-19/h2-5,19-20,22-24H,1,6-18H2,(H,30,32,33)
InChIKeyKAUNCAFZUKAVCD-UHFFFAOYSA-N
MW510.63 g/mol
LogP3.90
Rot. Bonds6

About CID 59729324

CID 59729324 (PubChem CID 59729324) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol.

Molecular Properties

Compound NameCID 59729324
PubChem CID59729324
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name—
SMILESO=C1CN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC(=O)N1
InChIInChI=1S/C29H38N2O6/c32-26-17-31(18-27(33)30-26)10-1-11-34-25-4-2-21(3-5-25)22-6-8-28(9-7-22)35-29(37-36-28)23-13-19-12-20(15-23)16-24(29)14-19/h2-5,19-20,22-24H,1,6-18H2,(H,30,32,33)
InChIKeyKAUNCAFZUKAVCD-UHFFFAOYSA-N
XLogP3.90
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59729324?
The IUPAC name of CID 59729324 (CID 59729324) is not available.
What is the SMILES notation for CID 59729324?
The canonical SMILES for CID 59729324 is O=C1CN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC(=O)N1.
What is the InChIKey of CID 59729324?
The InChIKey is KAUNCAFZUKAVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c32-26-17-31(18-27(33)30-26)10-1-11-34-25-4-2-21(3-5-25)22-6-8-28(9-7-22)35-29(37-36-28)23-13-19-12-20(15-23)16-24(29)14-19/h2-5,19-20,22-24H,1,6-18H2,(H,30,32,33).
What are the key properties of CID 59729324?
CID 59729324 has a molecular weight of 510.63 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59729324 is sourced from PubChem (CID 59729324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).