3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide

C26H35FN2O3 — CID 137354696

IUPAC3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(CCC(=O)NC1CCOCC1)C/C2=N\O
InChIInChI=1S/C26H35FN2O3/c1-26-12-9-19-18-3-2-4-22(27)20(18)6-7-21(19)25(26)16(15-23(26)29-31)5-8-24(30)28-17-10-13-32-14-11-17/h2-4,16-17,19,21,25,31H,5-15H2,1H3,(H,28,30)/b29-23+/t16?,19?,21?,25?,26-/m1/s1
InChIKeyRQGMACWBBHWXOZ-NILSNXMESA-N
MW442.58 g/mol
LogP4.81
Rot. Bonds4

About 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide

3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide (PubChem CID 137354696) has the molecular formula C26H35FN2O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide
PubChem CID137354696
Molecular FormulaC26H35FN2O3
Molecular Weight442.58 g/mol
Exact Mass442.26
IUPAC Name3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(CCC(=O)NC1CCOCC1)C/C2=N\O
InChIInChI=1S/C26H35FN2O3/c1-26-12-9-19-18-3-2-4-22(27)20(18)6-7-21(19)25(26)16(15-23(26)29-31)5-8-24(30)28-17-10-13-32-14-11-17/h2-4,16-17,19,21,25,31H,5-15H2,1H3,(H,28,30)/b29-23+/t16?,19?,21?,25?,26-/m1/s1
InChIKeyRQGMACWBBHWXOZ-NILSNXMESA-N
XLogP4.81
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide?
The IUPAC name of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide (CID 137354696) is 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide.
What is the SMILES notation for 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide?
The canonical SMILES for 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide is C[C@]12CCC3c4cccc(F)c4CCC3C1C(CCC(=O)NC1CCOCC1)C/C2=N\O.
What is the InChIKey of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide?
The InChIKey is RQGMACWBBHWXOZ-NILSNXMESA-N. The full InChI is InChI=1S/C26H35FN2O3/c1-26-12-9-19-18-3-2-4-22(27)20(18)6-7-21(19)25(26)16(15-23(26)29-31)5-8-24(30)28-17-10-13-32-14-11-17/h2-4,16-17,19,21,25,31H,5-15H2,1H3,(H,28,30)/b29-23+/t16?,19?,21?,25?,26-/m1/s1.
What are the key properties of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide?
3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide has a molecular weight of 442.58 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 137354696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).