CID 157261139

C34H34B6F2O9S — CID 157261139

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C4)C3)c1
InChIInChI=1S/C34H34B6F2O9S/c1-18(34(41,42)52(46,47)48)49-30(45)31-6-20-7-32(15-31,50-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)51-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40/h2-5,18,20H,6-17H2,1H3,(H,46,47,48)
InChIKeyWJTMWTPKNFLCIM-UHFFFAOYSA-N
MW721.57 g/mol
LogP2.59
Rot. Bonds14

About CID 157261139

CID 157261139 (PubChem CID 157261139) has the molecular formula C34H34B6F2O9S and a molecular weight of 721.57 g/mol.

Molecular Properties

Compound NameCID 157261139
PubChem CID157261139
Molecular FormulaC34H34B6F2O9S
Molecular Weight721.57 g/mol
Exact Mass722.24
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C4)C3)c1
InChIInChI=1S/C34H34B6F2O9S/c1-18(34(41,42)52(46,47)48)49-30(45)31-6-20-7-32(15-31,50-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)51-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40/h2-5,18,20H,6-17H2,1H3,(H,46,47,48)
InChIKeyWJTMWTPKNFLCIM-UHFFFAOYSA-N
XLogP2.59
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 157261139 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 157261139?
The IUPAC name of CID 157261139 (CID 157261139) is not available.
What is the SMILES notation for CID 157261139?
The canonical SMILES for CID 157261139 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)(C4)C3)c1.
What is the InChIKey of CID 157261139?
The InChIKey is WJTMWTPKNFLCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34B6F2O9S/c1-18(34(41,42)52(46,47)48)49-30(45)31-6-20-7-32(15-31,50-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)51-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40/h2-5,18,20H,6-17H2,1H3,(H,46,47,48).
What are the key properties of CID 157261139?
CID 157261139 has a molecular weight of 721.57 g/mol, XLogP of 2.59, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157261139 is sourced from PubChem (CID 157261139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).