3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide

C25H35F2NO2 — CID 11973743

IUPAC3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@@H]1CC(F)(F)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C25H35F2NO2/c1-4-28(5-2)22(30)11-7-17-15-25(26,27)24(3)13-12-20-19-10-8-18(29)14-16(19)6-9-21(20)23(17)24/h8,10,14,17,20-21,23,29H,4-7,9,11-13,15H2,1-3H3/t17-,20-,21-,23+,24+/m1/s1
InChIKeyRJHDPDOXMZEXED-NCKWWWGNSA-N
MW419.56 g/mol
LogP5.76
Rot. Bonds5

About 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide

3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide (PubChem CID 11973743) has the molecular formula C25H35F2NO2 and a molecular weight of 419.56 g/mol. Its IUPAC name is 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide
PubChem CID11973743
Molecular FormulaC25H35F2NO2
Molecular Weight419.56 g/mol
Exact Mass419.26
IUPAC Name3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@@H]1CC(F)(F)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C25H35F2NO2/c1-4-28(5-2)22(30)11-7-17-15-25(26,27)24(3)13-12-20-19-10-8-18(29)14-16(19)6-9-21(20)23(17)24/h8,10,14,17,20-21,23,29H,4-7,9,11-13,15H2,1-3H3/t17-,20-,21-,23+,24+/m1/s1
InChIKeyRJHDPDOXMZEXED-NCKWWWGNSA-N
XLogP5.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide (CID 11973743) is 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CC[C@@H]1CC(F)(F)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12.
What is the InChIKey of 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide?
The InChIKey is RJHDPDOXMZEXED-NCKWWWGNSA-N. The full InChI is InChI=1S/C25H35F2NO2/c1-4-28(5-2)22(30)11-7-17-15-25(26,27)24(3)13-12-20-19-10-8-18(29)14-16(19)6-9-21(20)23(17)24/h8,10,14,17,20-21,23,29H,4-7,9,11-13,15H2,1-3H3/t17-,20-,21-,23+,24+/m1/s1.
What are the key properties of 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide?
3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide has a molecular weight of 419.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 11973743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).