3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile

C23H28FNO3 — CID 18386893

IUPAC3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CC#N
InChIInChI=1S/C23H28FNO3/c1-13-10-17-16-5-4-14-11-15(26)6-8-22(14,3)23(16,24)19(28)12-21(17,2)20(13)18(27)7-9-25/h6,8,11,13,16-17,19-20,28H,4-5,7,10,12H2,1-3H3
InChIKeyLQHIJOQODVGHSE-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.70
Rot. Bonds2

About 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile

3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile (PubChem CID 18386893) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile
PubChem CID18386893
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile
SMILESCC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CC#N
InChIInChI=1S/C23H28FNO3/c1-13-10-17-16-5-4-14-11-15(26)6-8-22(14,3)23(16,24)19(28)12-21(17,2)20(13)18(27)7-9-25/h6,8,11,13,16-17,19-20,28H,4-5,7,10,12H2,1-3H3
InChIKeyLQHIJOQODVGHSE-UHFFFAOYSA-N
XLogP3.70
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile with MolForge

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Related Compounds

3-[(8S,9R,10S,11S,13S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 143318240
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 51546411
(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11811331
(8S,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 129373527
S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 87688694
2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70555931
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70022447
2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyacetic acid
CID 131698429
[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate
CID 123914915
(8S,9R,10S,13S,14S,17S)-17-acetyl-9-chloro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70518019
1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 129292319
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309

Frequently Asked Questions

What is the IUPAC name of 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile (CID 18386893) is 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CC#N.
What is the InChIKey of 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile?
The InChIKey is LQHIJOQODVGHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-13-10-17-16-5-4-14-11-15(26)6-8-22(14,3)23(16,24)19(28)12-21(17,2)20(13)18(27)7-9-25/h6,8,11,13,16-17,19-20,28H,4-5,7,10,12H2,1-3H3.
What are the key properties of 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile?
3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile has a molecular weight of 385.48 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile is sourced from PubChem (CID 18386893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).