CID 170010548

C25H34F4O7S — CID 170010548

IUPAC—
SMILESCC(F)(F)CC1CC2CC1C1OC3(CCC4(CC3)OC3C5CC(CC(F)(F)S(=O)(=O)O)C(C5)C3O4)OC21
InChIInChI=1S/C25H34F4O7S/c1-22(26,27)10-14-6-12-8-16(14)20-18(12)33-23(35-20)2-4-24(5-3-23)34-19-13-7-15(17(9-13)21(19)36-24)11-25(28,29)37(30,31)32/h12-21H,2-11H2,1H3,(H,30,31,32)
InChIKeyOAGAQFBELJJQFR-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.75
Rot. Bonds5

About CID 170010548

CID 170010548 (PubChem CID 170010548) has the molecular formula C25H34F4O7S and a molecular weight of 554.60 g/mol.

Molecular Properties

Compound NameCID 170010548
PubChem CID170010548
Molecular FormulaC25H34F4O7S
Molecular Weight554.60 g/mol
Exact Mass554.20
IUPAC Name—
SMILESCC(F)(F)CC1CC2CC1C1OC3(CCC4(CC3)OC3C5CC(CC(F)(F)S(=O)(=O)O)C(C5)C3O4)OC21
InChIInChI=1S/C25H34F4O7S/c1-22(26,27)10-14-6-12-8-16(14)20-18(12)33-23(35-20)2-4-24(5-3-23)34-19-13-7-15(17(9-13)21(19)36-24)11-25(28,29)37(30,31)32/h12-21H,2-11H2,1H3,(H,30,31,32)
InChIKeyOAGAQFBELJJQFR-UHFFFAOYSA-N
XLogP4.75
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 170010548?
The IUPAC name of CID 170010548 (CID 170010548) is not available.
What is the SMILES notation for CID 170010548?
The canonical SMILES for CID 170010548 is CC(F)(F)CC1CC2CC1C1OC3(CCC4(CC3)OC3C5CC(CC(F)(F)S(=O)(=O)O)C(C5)C3O4)OC21.
What is the InChIKey of CID 170010548?
The InChIKey is OAGAQFBELJJQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F4O7S/c1-22(26,27)10-14-6-12-8-16(14)20-18(12)33-23(35-20)2-4-24(5-3-23)34-19-13-7-15(17(9-13)21(19)36-24)11-25(28,29)37(30,31)32/h12-21H,2-11H2,1H3,(H,30,31,32).
What are the key properties of CID 170010548?
CID 170010548 has a molecular weight of 554.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170010548 is sourced from PubChem (CID 170010548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).