1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea

C34H49FN2O3 — CID 130435591

IUPAC1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(C2CC3(C)C(CF)CCC3C3CCC4CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C34H49FN2O3/c1-5-36-31(38)37-19-22-6-8-23(9-7-22)28-17-33(4)25(18-35)11-13-29(33)27-12-10-24-16-34(15-14-26(24)30(27)28)39-20-32(2,3)21-40-34/h6-9,24-25,27-29H,5,10-21H2,1-4H3,(H2,36,37,38)
InChIKeyGTEYZGWPNWVLAO-UHFFFAOYSA-N
MW552.78 g/mol
LogP7.27
Rot. Bonds5

About 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea

1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea (PubChem CID 130435591) has the molecular formula C34H49FN2O3 and a molecular weight of 552.78 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea
PubChem CID130435591
Molecular FormulaC34H49FN2O3
Molecular Weight552.78 g/mol
Exact Mass552.37
IUPAC Name1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(C2CC3(C)C(CF)CCC3C3CCC4CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C34H49FN2O3/c1-5-36-31(38)37-19-22-6-8-23(9-7-22)28-17-33(4)25(18-35)11-13-29(33)27-12-10-24-16-34(15-14-26(24)30(27)28)39-20-32(2,3)21-40-34/h6-9,24-25,27-29H,5,10-21H2,1-4H3,(H2,36,37,38)
InChIKeyGTEYZGWPNWVLAO-UHFFFAOYSA-N
XLogP7.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea 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 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea (CID 130435591) is 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc(C2CC3(C)C(CF)CCC3C3CCC4CC5(CCC4=C23)OCC(C)(C)CO5)cc1.
What is the InChIKey of 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea?
The InChIKey is GTEYZGWPNWVLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FN2O3/c1-5-36-31(38)37-19-22-6-8-23(9-7-22)28-17-33(4)25(18-35)11-13-29(33)27-12-10-24-16-34(15-14-26(24)30(27)28)39-20-32(2,3)21-40-34/h6-9,24-25,27-29H,5,10-21H2,1-4H3,(H2,36,37,38).
What are the key properties of 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea?
1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea has a molecular weight of 552.78 g/mol, XLogP of 7.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]urea is sourced from PubChem (CID 130435591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).