CID 58329785

C35H46NO5 — CID 58329785

IUPAC—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H46NO5/c1-3-4-5-8-14-19-31(37)20-15-9-6-7-10-16-21-32(35(2,41)34(39)40)33(38)36-27-26-28-22-24-30(25-23-28)29-17-12-11-13-18-29/h2,11-13,16-18,21-25,27,32,41H,3-10,14-15,19-20,26H2,1H3,(H,36,38)(H,39,40)/b21-16+/t32-,35+/m1/s1
InChIKeyQFYLPDDBHZRJLD-PBQMSNEESA-N
MW560.76 g/mol
LogP7.14
Rot. Bonds21

About CID 58329785

CID 58329785 (PubChem CID 58329785) has the molecular formula C35H46NO5 and a molecular weight of 560.76 g/mol.

Molecular Properties

Compound NameCID 58329785
PubChem CID58329785
Molecular FormulaC35H46NO5
Molecular Weight560.76 g/mol
Exact Mass560.34
IUPAC Name—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H46NO5/c1-3-4-5-8-14-19-31(37)20-15-9-6-7-10-16-21-32(35(2,41)34(39)40)33(38)36-27-26-28-22-24-30(25-23-28)29-17-12-11-13-18-29/h2,11-13,16-18,21-25,27,32,41H,3-10,14-15,19-20,26H2,1H3,(H,36,38)(H,39,40)/b21-16+/t32-,35+/m1/s1
InChIKeyQFYLPDDBHZRJLD-PBQMSNEESA-N
XLogP7.14
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 57.14
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 58329785?
The IUPAC name of CID 58329785 (CID 58329785) is not available.
What is the SMILES notation for CID 58329785?
The canonical SMILES for CID 58329785 is [CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 58329785?
The InChIKey is QFYLPDDBHZRJLD-PBQMSNEESA-N. The full InChI is InChI=1S/C35H46NO5/c1-3-4-5-8-14-19-31(37)20-15-9-6-7-10-16-21-32(35(2,41)34(39)40)33(38)36-27-26-28-22-24-30(25-23-28)29-17-12-11-13-18-29/h2,11-13,16-18,21-25,27,32,41H,3-10,14-15,19-20,26H2,1H3,(H,36,38)(H,39,40)/b21-16+/t32-,35+/m1/s1.
What are the key properties of CID 58329785?
CID 58329785 has a molecular weight of 560.76 g/mol, XLogP of 7.14, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58329785 is sourced from PubChem (CID 58329785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).