CID 85472248

C33H43O7STc — CID 85472248

IUPAC—
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)c1ccc(CCCCC(=O)[C]2[CH][CH][CH][CH]2)s1.[99Tc].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C30H43O4S.3CO.Tc/c31-27(25-17-13-14-18-25)20-16-15-19-26-23-24-29(35-26)28(32)21-11-9-7-5-3-1-2-4-6-8-10-12-22-30(33)34;3*1-2;/h13-14,17-18,23-24H,1-12,15-16,19-22H2,(H,33,34);;;;/i;;;;1+1
InChIKeyAZHPTUGBPUMDFE-RCUQKECRSA-N
MW682.67 g/mol
LogP8.05
Rot. Bonds22

About CID 85472248

CID 85472248 (PubChem CID 85472248) has the molecular formula C33H43O7STc and a molecular weight of 682.67 g/mol.

Molecular Properties

Compound NameCID 85472248
PubChem CID85472248
Molecular FormulaC33H43O7STc
Molecular Weight682.67 g/mol
Exact Mass682.18
IUPAC Name—
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)c1ccc(CCCCC(=O)[C]2[CH][CH][CH][CH]2)s1.[99Tc].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C30H43O4S.3CO.Tc/c31-27(25-17-13-14-18-25)20-16-15-19-26-23-24-29(35-26)28(32)21-11-9-7-5-3-1-2-4-6-8-10-12-22-30(33)34;3*1-2;/h13-14,17-18,23-24H,1-12,15-16,19-22H2,(H,33,34);;;;/i;;;;1+1
InChIKeyAZHPTUGBPUMDFE-RCUQKECRSA-N
XLogP8.05
TPSA131.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze CID 85472248 with MolForge

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

Launch Full Analysis

Related Compounds

CID 85472391
CID 85472391
8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
CID 4270643
6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid
CID 593072
6-(5-chlorothiophen-2-yl)hexanoic acid
CID 43446917
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803
10-(5-formylthiophen-2-yl)decanoic acid
CID 20555746
6-(5-propanoylthiophen-2-yl)hexanoate
CID 2173300
ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate
CID 10670033
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907
5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid
CID 10851902
5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078

Frequently Asked Questions

What is the IUPAC name of CID 85472248?
The IUPAC name of CID 85472248 (CID 85472248) is not available.
What is the SMILES notation for CID 85472248?
The canonical SMILES for CID 85472248 is O=C(O)CCCCCCCCCCCCCCC(=O)c1ccc(CCCCC(=O)[C]2[CH][CH][CH][CH]2)s1.[99Tc].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of CID 85472248?
The InChIKey is AZHPTUGBPUMDFE-RCUQKECRSA-N. The full InChI is InChI=1S/C30H43O4S.3CO.Tc/c31-27(25-17-13-14-18-25)20-16-15-19-26-23-24-29(35-26)28(32)21-11-9-7-5-3-1-2-4-6-8-10-12-22-30(33)34;3*1-2;/h13-14,17-18,23-24H,1-12,15-16,19-22H2,(H,33,34);;;;/i;;;;1+1.
What are the key properties of CID 85472248?
CID 85472248 has a molecular weight of 682.67 g/mol, XLogP of 8.05, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 85472248 is sourced from PubChem (CID 85472248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).