9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

C28H35FN2O4 — CID 123369949

IUPAC9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)NCCOc1ccccn1
InChIInChI=1S/C28H35FN2O4/c1-17-14-21-20-8-7-18-15-19(32)9-10-27(18,3)28(20,29)22(33)16-26(21,2)24(17)25(34)31-12-13-35-23-6-4-5-11-30-23/h4-6,9-11,15,17,20-22,24,33H,7-8,12-14,16H2,1-3H3,(H,31,34)
InChIKeyZJTGLHQRBIZPEO-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.81
Rot. Bonds5

About 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 123369949) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID123369949
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC Name9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)NCCOc1ccccn1
InChIInChI=1S/C28H35FN2O4/c1-17-14-21-20-8-7-18-15-19(32)9-10-27(18,3)28(20,29)22(33)16-26(21,2)24(17)25(34)31-12-13-35-23-6-4-5-11-30-23/h4-6,9-11,15,17,20-22,24,33H,7-8,12-14,16H2,1-3H3,(H,31,34)
InChIKeyZJTGLHQRBIZPEO-UHFFFAOYSA-N
XLogP3.81
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (CID 123369949) is 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)NCCOc1ccccn1.
What is the InChIKey of 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is ZJTGLHQRBIZPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-17-14-21-20-8-7-18-15-19(32)9-10-27(18,3)28(20,29)22(33)16-26(21,2)24(17)25(34)31-12-13-35-23-6-4-5-11-30-23/h4-6,9-11,15,17,20-22,24,33H,7-8,12-14,16H2,1-3H3,(H,31,34).
What are the key properties of 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 482.60 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-N-(2-pyridin-2-yloxyethyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 123369949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).