CID 58329807

C34H52NO5 — CID 58329807

IUPAC—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(CCCCC)cc1
InChIInChI=1S/C34H52NO5/c1-4-6-8-11-15-19-30(36)20-16-12-9-10-13-17-21-31(34(3,40)33(38)39)32(37)35-27-26-29-24-22-28(23-25-29)18-14-7-5-2/h3,17,21-25,27,31,40H,4-16,18-20,26H2,1-2H3,(H,35,37)(H,38,39)/b21-17+/t31-,34+/m1/s1
InChIKeyOGEPXBNLZDAIKZ-RPUZJROSSA-N
MW554.79 g/mol
LogP7.21
Rot. Bonds24

About CID 58329807

CID 58329807 (PubChem CID 58329807) has the molecular formula C34H52NO5 and a molecular weight of 554.79 g/mol.

Molecular Properties

Compound NameCID 58329807
PubChem CID58329807
Molecular FormulaC34H52NO5
Molecular Weight554.79 g/mol
Exact Mass554.38
IUPAC Name—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(CCCCC)cc1
InChIInChI=1S/C34H52NO5/c1-4-6-8-11-15-19-30(36)20-16-12-9-10-13-17-21-31(34(3,40)33(38)39)32(37)35-27-26-29-24-22-28(23-25-29)18-14-7-5-2/h3,17,21-25,27,31,40H,4-16,18-20,26H2,1-2H3,(H,35,37)(H,38,39)/b21-17+/t31-,34+/m1/s1
InChIKeyOGEPXBNLZDAIKZ-RPUZJROSSA-N
XLogP7.21
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.79
LogP ≤ 57.21
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 58329807?
The IUPAC name of CID 58329807 (CID 58329807) is not available.
What is the SMILES notation for CID 58329807?
The canonical SMILES for CID 58329807 is [CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(CCCCC)cc1.
What is the InChIKey of CID 58329807?
The InChIKey is OGEPXBNLZDAIKZ-RPUZJROSSA-N. The full InChI is InChI=1S/C34H52NO5/c1-4-6-8-11-15-19-30(36)20-16-12-9-10-13-17-21-31(34(3,40)33(38)39)32(37)35-27-26-29-24-22-28(23-25-29)18-14-7-5-2/h3,17,21-25,27,31,40H,4-16,18-20,26H2,1-2H3,(H,35,37)(H,38,39)/b21-17+/t31-,34+/m1/s1.
What are the key properties of CID 58329807?
CID 58329807 has a molecular weight of 554.79 g/mol, XLogP of 7.21, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58329807 is sourced from PubChem (CID 58329807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).