CID 71468147

C25H35NO5S — CID 71468147

IUPAC—
SMILESCS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CNCc1ccccc1
InChIInChI=1S/C24H31NO2.CH4O3S/c26-22-18(15-25-14-16-4-2-1-3-5-16)17-6-8-23(10-11-23)19-7-9-24(12-13-24)20(19)21(17)27-22;1-5(2,3)4/h1-5,17-21,25H,6-15H2;1H3,(H,2,3,4)/t17-,18-,19+,20-,21-;/m0./s1
InChIKeyWFDBUQKDSLPJKG-HQVWQIBISA-N
MW461.62 g/mol
LogP3.82
Rot. Bonds4

About CID 71468147

CID 71468147 (PubChem CID 71468147) has the molecular formula C25H35NO5S and a molecular weight of 461.62 g/mol.

Molecular Properties

Compound NameCID 71468147
PubChem CID71468147
Molecular FormulaC25H35NO5S
Molecular Weight461.62 g/mol
Exact Mass461.22
IUPAC Name—
SMILESCS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CNCc1ccccc1
InChIInChI=1S/C24H31NO2.CH4O3S/c26-22-18(15-25-14-16-4-2-1-3-5-16)17-6-8-23(10-11-23)19-7-9-24(12-13-24)20(19)21(17)27-22;1-5(2,3)4/h1-5,17-21,25H,6-15H2;1H3,(H,2,3,4)/t17-,18-,19+,20-,21-;/m0./s1
InChIKeyWFDBUQKDSLPJKG-HQVWQIBISA-N
XLogP3.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71468147?
The IUPAC name of CID 71468147 (CID 71468147) is not available.
What is the SMILES notation for CID 71468147?
The canonical SMILES for CID 71468147 is CS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CNCc1ccccc1.
What is the InChIKey of CID 71468147?
The InChIKey is WFDBUQKDSLPJKG-HQVWQIBISA-N. The full InChI is InChI=1S/C24H31NO2.CH4O3S/c26-22-18(15-25-14-16-4-2-1-3-5-16)17-6-8-23(10-11-23)19-7-9-24(12-13-24)20(19)21(17)27-22;1-5(2,3)4/h1-5,17-21,25H,6-15H2;1H3,(H,2,3,4)/t17-,18-,19+,20-,21-;/m0./s1.
What are the key properties of CID 71468147?
CID 71468147 has a molecular weight of 461.62 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71468147 is sourced from PubChem (CID 71468147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).