CID 15158964

C29H33F3O7S — CID 15158964

IUPAC—
SMILESC[C@]12CC(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)=C3[C@H]4CCC5(CC4=CC[C@H]3[C@@H]1CCC21OCCO1)OCCO5
InChIInChI=1S/C29H33F3O7S/c1-26-17-23(18-2-5-20(6-3-18)39-40(33,34)29(30,31)32)25-21-8-10-27(35-12-13-36-27)16-19(21)4-7-22(25)24(26)9-11-28(26)37-14-15-38-28/h2-6,21-22,24H,7-17H2,1H3/t21-,22-,24-,26-/m0/s1
InChIKeyPEIRAYUARQOYGA-AAXIEHDTSA-N
MW582.64 g/mol
LogP5.72
Rot. Bonds3

About CID 15158964

CID 15158964 (PubChem CID 15158964) has the molecular formula C29H33F3O7S and a molecular weight of 582.64 g/mol.

Molecular Properties

Compound NameCID 15158964
PubChem CID15158964
Molecular FormulaC29H33F3O7S
Molecular Weight582.64 g/mol
Exact Mass582.19
IUPAC Name—
SMILESC[C@]12CC(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)=C3[C@H]4CCC5(CC4=CC[C@H]3[C@@H]1CCC21OCCO1)OCCO5
InChIInChI=1S/C29H33F3O7S/c1-26-17-23(18-2-5-20(6-3-18)39-40(33,34)29(30,31)32)25-21-8-10-27(35-12-13-36-27)16-19(21)4-7-22(25)24(26)9-11-28(26)37-14-15-38-28/h2-6,21-22,24H,7-17H2,1H3/t21-,22-,24-,26-/m0/s1
InChIKeyPEIRAYUARQOYGA-AAXIEHDTSA-N
XLogP5.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 15158964?
The IUPAC name of CID 15158964 (CID 15158964) is not available.
What is the SMILES notation for CID 15158964?
The canonical SMILES for CID 15158964 is C[C@]12CC(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)=C3[C@H]4CCC5(CC4=CC[C@H]3[C@@H]1CCC21OCCO1)OCCO5.
What is the InChIKey of CID 15158964?
The InChIKey is PEIRAYUARQOYGA-AAXIEHDTSA-N. The full InChI is InChI=1S/C29H33F3O7S/c1-26-17-23(18-2-5-20(6-3-18)39-40(33,34)29(30,31)32)25-21-8-10-27(35-12-13-36-27)16-19(21)4-7-22(25)24(26)9-11-28(26)37-14-15-38-28/h2-6,21-22,24H,7-17H2,1H3/t21-,22-,24-,26-/m0/s1.
What are the key properties of CID 15158964?
CID 15158964 has a molecular weight of 582.64 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15158964 is sourced from PubChem (CID 15158964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).