CID 157355858

C33H32B6F2O9S — CID 157355858

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)OCC(F)(F)S(=O)(=O)O)(C4)C3)c1
InChIInChI=1S/C33H32B6F2O9S/c34-8-18-3-22(11-37)24(12-38)23(4-18)27(42)49-31-6-19-5-30(14-31,29(44)48-17-33(40,41)51(45,46)47)15-32(7-19,16-31)50-28(43)26-21(10-36)2-1-20(9-35)25(26)13-39/h1-4,19H,5-17H2,(H,45,46,47)
InChIKeyHLWTZPGWJULCPT-UHFFFAOYSA-N
MW707.55 g/mol
LogP2.20
Rot. Bonds14

About CID 157355858

CID 157355858 (PubChem CID 157355858) has the molecular formula C33H32B6F2O9S and a molecular weight of 707.55 g/mol.

Molecular Properties

Compound NameCID 157355858
PubChem CID157355858
Molecular FormulaC33H32B6F2O9S
Molecular Weight707.55 g/mol
Exact Mass708.23
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)OCC(F)(F)S(=O)(=O)O)(C4)C3)c1
InChIInChI=1S/C33H32B6F2O9S/c34-8-18-3-22(11-37)24(12-38)23(4-18)27(42)49-31-6-19-5-30(14-31,29(44)48-17-33(40,41)51(45,46)47)15-32(7-19,16-31)50-28(43)26-21(10-36)2-1-20(9-35)25(26)13-39/h1-4,19H,5-17H2,(H,45,46,47)
InChIKeyHLWTZPGWJULCPT-UHFFFAOYSA-N
XLogP2.20
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.55
LogP ≤ 52.20
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 157355858?
The IUPAC name of CID 157355858 (CID 157355858) is not available.
What is the SMILES notation for CID 157355858?
The canonical SMILES for CID 157355858 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)OCC(F)(F)S(=O)(=O)O)(C4)C3)c1.
What is the InChIKey of CID 157355858?
The InChIKey is HLWTZPGWJULCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32B6F2O9S/c34-8-18-3-22(11-37)24(12-38)23(4-18)27(42)49-31-6-19-5-30(14-31,29(44)48-17-33(40,41)51(45,46)47)15-32(7-19,16-31)50-28(43)26-21(10-36)2-1-20(9-35)25(26)13-39/h1-4,19H,5-17H2,(H,45,46,47).
What are the key properties of CID 157355858?
CID 157355858 has a molecular weight of 707.55 g/mol, XLogP of 2.20, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157355858 is sourced from PubChem (CID 157355858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).