CID 166947132

C36H44F6N2O6 — CID 166947132

IUPAC—
SMILESCCC1CC2CC(C)CC(C2)C12OOC1(CCCC(OC(=O)N3CCCCC3[C@@H](O)c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)C1)O2
InChIInChI=1S/C36H44F6N2O6/c1-3-22-16-21-14-20(2)15-23(17-21)34(22)48-33(49-50-34)12-7-8-24(19-33)47-32(46)44-13-5-4-11-28(44)31(45)26-18-29(36(40,41)42)43-30-25(26)9-6-10-27(30)35(37,38)39/h6,9-10,18,20-24,28,31,45H,3-5,7-8,11-17,19H2,1-2H3/t20?,21?,22?,23?,24?,28?,31-,33?,34?/m0/s1
InChIKeyAFCONOYPKSMRET-DHAXCHBWSA-N
MW714.74 g/mol
LogP9.09
Rot. Bonds4

About CID 166947132

CID 166947132 (PubChem CID 166947132) has the molecular formula C36H44F6N2O6 and a molecular weight of 714.74 g/mol.

Molecular Properties

Compound NameCID 166947132
PubChem CID166947132
Molecular FormulaC36H44F6N2O6
Molecular Weight714.74 g/mol
Exact Mass714.31
IUPAC Name—
SMILESCCC1CC2CC(C)CC(C2)C12OOC1(CCCC(OC(=O)N3CCCCC3[C@@H](O)c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)C1)O2
InChIInChI=1S/C36H44F6N2O6/c1-3-22-16-21-14-20(2)15-23(17-21)34(22)48-33(49-50-34)12-7-8-24(19-33)47-32(46)44-13-5-4-11-28(44)31(45)26-18-29(36(40,41)42)43-30-25(26)9-6-10-27(30)35(37,38)39/h6,9-10,18,20-24,28,31,45H,3-5,7-8,11-17,19H2,1-2H3/t20?,21?,22?,23?,24?,28?,31-,33?,34?/m0/s1
InChIKeyAFCONOYPKSMRET-DHAXCHBWSA-N
XLogP9.09
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.74
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 166947132 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 166947132?
The IUPAC name of CID 166947132 (CID 166947132) is not available.
What is the SMILES notation for CID 166947132?
The canonical SMILES for CID 166947132 is CCC1CC2CC(C)CC(C2)C12OOC1(CCCC(OC(=O)N3CCCCC3[C@@H](O)c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)C1)O2.
What is the InChIKey of CID 166947132?
The InChIKey is AFCONOYPKSMRET-DHAXCHBWSA-N. The full InChI is InChI=1S/C36H44F6N2O6/c1-3-22-16-21-14-20(2)15-23(17-21)34(22)48-33(49-50-34)12-7-8-24(19-33)47-32(46)44-13-5-4-11-28(44)31(45)26-18-29(36(40,41)42)43-30-25(26)9-6-10-27(30)35(37,38)39/h6,9-10,18,20-24,28,31,45H,3-5,7-8,11-17,19H2,1-2H3/t20?,21?,22?,23?,24?,28?,31-,33?,34?/m0/s1.
What are the key properties of CID 166947132?
CID 166947132 has a molecular weight of 714.74 g/mol, XLogP of 9.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166947132 is sourced from PubChem (CID 166947132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).