CID 58329801

C35H54NO5 — CID 58329801

IUPAC—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(CCCC(C)C)cc1
InChIInChI=1S/C35H54NO5/c1-5-6-7-10-13-19-31(37)20-14-11-8-9-12-15-21-32(35(4,41)34(39)40)33(38)36-27-26-30-24-22-29(23-25-30)18-16-17-28(2)3/h4,15,21-25,27-28,32,41H,5-14,16-20,26H2,1-3H3,(H,36,38)(H,39,40)/b21-15+/t32-,35+/m1/s1
InChIKeyIQFFVBAXTIZXNP-GBOGYPORSA-N
MW568.82 g/mol
LogP7.46
Rot. Bonds24

About CID 58329801

CID 58329801 (PubChem CID 58329801) has the molecular formula C35H54NO5 and a molecular weight of 568.82 g/mol.

Molecular Properties

Compound NameCID 58329801
PubChem CID58329801
Molecular FormulaC35H54NO5
Molecular Weight568.82 g/mol
Exact Mass568.40
IUPAC Name—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(CCCC(C)C)cc1
InChIInChI=1S/C35H54NO5/c1-5-6-7-10-13-19-31(37)20-14-11-8-9-12-15-21-32(35(4,41)34(39)40)33(38)36-27-26-30-24-22-29(23-25-30)18-16-17-28(2)3/h4,15,21-25,27-28,32,41H,5-14,16-20,26H2,1-3H3,(H,36,38)(H,39,40)/b21-15+/t32-,35+/m1/s1
InChIKeyIQFFVBAXTIZXNP-GBOGYPORSA-N
XLogP7.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58329801?
The IUPAC name of CID 58329801 (CID 58329801) is not available.
What is the SMILES notation for CID 58329801?
The canonical SMILES for CID 58329801 is [CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(CCCC(C)C)cc1.
What is the InChIKey of CID 58329801?
The InChIKey is IQFFVBAXTIZXNP-GBOGYPORSA-N. The full InChI is InChI=1S/C35H54NO5/c1-5-6-7-10-13-19-31(37)20-14-11-8-9-12-15-21-32(35(4,41)34(39)40)33(38)36-27-26-30-24-22-29(23-25-30)18-16-17-28(2)3/h4,15,21-25,27-28,32,41H,5-14,16-20,26H2,1-3H3,(H,36,38)(H,39,40)/b21-15+/t32-,35+/m1/s1.
What are the key properties of CID 58329801?
CID 58329801 has a molecular weight of 568.82 g/mol, XLogP of 7.46, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58329801 is sourced from PubChem (CID 58329801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).