CID 58329793

C30H44NO5 — CID 58329793

IUPAC—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(C)cc1
InChIInChI=1S/C30H44NO5/c1-4-5-6-9-12-15-26(32)16-13-10-7-8-11-14-17-27(30(3,36)29(34)35)28(33)31-23-22-25-20-18-24(2)19-21-25/h3,14,17-21,23,27,36H,4-13,15-16,22H2,1-2H3,(H,31,33)(H,34,35)/b17-14+/t27-,30+/m1/s1
InChIKeyMMVCGPWGPKEAHU-DMORMTMCSA-N
MW498.68 g/mol
LogP5.78
Rot. Bonds20

About CID 58329793

CID 58329793 (PubChem CID 58329793) has the molecular formula C30H44NO5 and a molecular weight of 498.68 g/mol.

Molecular Properties

Compound NameCID 58329793
PubChem CID58329793
Molecular FormulaC30H44NO5
Molecular Weight498.68 g/mol
Exact Mass498.32
IUPAC Name—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(C)cc1
InChIInChI=1S/C30H44NO5/c1-4-5-6-9-12-15-26(32)16-13-10-7-8-11-14-17-27(30(3,36)29(34)35)28(33)31-23-22-25-20-18-24(2)19-21-25/h3,14,17-21,23,27,36H,4-13,15-16,22H2,1-2H3,(H,31,33)(H,34,35)/b17-14+/t27-,30+/m1/s1
InChIKeyMMVCGPWGPKEAHU-DMORMTMCSA-N
XLogP5.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 55.78
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'}

Analyze CID 58329793 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58329793?
The IUPAC name of CID 58329793 (CID 58329793) is not available.
What is the SMILES notation for CID 58329793?
The canonical SMILES for CID 58329793 is [CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(C)cc1.
What is the InChIKey of CID 58329793?
The InChIKey is MMVCGPWGPKEAHU-DMORMTMCSA-N. The full InChI is InChI=1S/C30H44NO5/c1-4-5-6-9-12-15-26(32)16-13-10-7-8-11-14-17-27(30(3,36)29(34)35)28(33)31-23-22-25-20-18-24(2)19-21-25/h3,14,17-21,23,27,36H,4-13,15-16,22H2,1-2H3,(H,31,33)(H,34,35)/b17-14+/t27-,30+/m1/s1.
What are the key properties of CID 58329793?
CID 58329793 has a molecular weight of 498.68 g/mol, XLogP of 5.78, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58329793 is sourced from PubChem (CID 58329793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).