CID 155518999

C25H35NO9S — CID 155518999

IUPAC—
SMILESCS(=O)(=O)O.NC1C2CC3CC1CC(C2)C31OOC2(CCC(c3ccc(OCC(=O)O)cc3)CC2)O1
InChIInChI=1S/C24H31NO6.CH4O3S/c25-22-16-9-18-11-17(22)12-19(10-16)24(18)29-23(30-31-24)7-5-15(6-8-23)14-1-3-20(4-2-14)28-13-21(26)27;1-5(2,3)4/h1-4,15-19,22H,5-13,25H2,(H,26,27);1H3,(H,2,3,4)
InChIKeyIAVZPNXXWZKJNR-UHFFFAOYSA-N
MW525.62 g/mol
LogP3.08
Rot. Bonds4

About CID 155518999

CID 155518999 (PubChem CID 155518999) has the molecular formula C25H35NO9S and a molecular weight of 525.62 g/mol.

Molecular Properties

Compound NameCID 155518999
PubChem CID155518999
Molecular FormulaC25H35NO9S
Molecular Weight525.62 g/mol
Exact Mass525.20
IUPAC Name—
SMILESCS(=O)(=O)O.NC1C2CC3CC1CC(C2)C31OOC2(CCC(c3ccc(OCC(=O)O)cc3)CC2)O1
InChIInChI=1S/C24H31NO6.CH4O3S/c25-22-16-9-18-11-17(22)12-19(10-16)24(18)29-23(30-31-24)7-5-15(6-8-23)14-1-3-20(4-2-14)28-13-21(26)27;1-5(2,3)4/h1-4,15-19,22H,5-13,25H2,(H,26,27);1H3,(H,2,3,4)
InChIKeyIAVZPNXXWZKJNR-UHFFFAOYSA-N
XLogP3.08
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 155518999 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 155518999?
The IUPAC name of CID 155518999 (CID 155518999) is not available.
What is the SMILES notation for CID 155518999?
The canonical SMILES for CID 155518999 is CS(=O)(=O)O.NC1C2CC3CC1CC(C2)C31OOC2(CCC(c3ccc(OCC(=O)O)cc3)CC2)O1.
What is the InChIKey of CID 155518999?
The InChIKey is IAVZPNXXWZKJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6.CH4O3S/c25-22-16-9-18-11-17(22)12-19(10-16)24(18)29-23(30-31-24)7-5-15(6-8-23)14-1-3-20(4-2-14)28-13-21(26)27;1-5(2,3)4/h1-4,15-19,22H,5-13,25H2,(H,26,27);1H3,(H,2,3,4).
What are the key properties of CID 155518999?
CID 155518999 has a molecular weight of 525.62 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155518999 is sourced from PubChem (CID 155518999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).