3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile

C28H35F2NO3 — CID 155395416

IUPAC3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile
SMILESC[C@@]1(O)CC[C@@]2(F)[C@H](CCC3[C@@H]4CC[C@H](C(=O)COc5ccc(C#N)cc5F)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H35F2NO3/c1-26(33)11-12-28(30)18(14-26)4-5-19-20-6-7-22(27(20,2)10-9-21(19)28)24(32)16-34-25-8-3-17(15-31)13-23(25)29/h3,8,13,18-22,33H,4-7,9-12,14,16H2,1-2H3/t18-,19?,20+,21+,22-,26-,27+,28-/m1/s1
InChIKeyZJZTWRGZXDZYGM-OZKDDGNESA-N
MW471.59 g/mol
LogP5.76
Rot. Bonds4

About 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile

3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile (PubChem CID 155395416) has the molecular formula C28H35F2NO3 and a molecular weight of 471.59 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile
PubChem CID155395416
Molecular FormulaC28H35F2NO3
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile
SMILESC[C@@]1(O)CC[C@@]2(F)[C@H](CCC3[C@@H]4CC[C@H](C(=O)COc5ccc(C#N)cc5F)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H35F2NO3/c1-26(33)11-12-28(30)18(14-26)4-5-19-20-6-7-22(27(20,2)10-9-21(19)28)24(32)16-34-25-8-3-17(15-31)13-23(25)29/h3,8,13,18-22,33H,4-7,9-12,14,16H2,1-2H3/t18-,19?,20+,21+,22-,26-,27+,28-/m1/s1
InChIKeyZJZTWRGZXDZYGM-OZKDDGNESA-N
XLogP5.76
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile with MolForge

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Related Compounds

2-fluoro-4-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enoxy]benzonitrile
CID 153333751
2-(2,4-difluorophenoxy)-1-[(3S,5R,8S,10R,13S,17S)-3-ethyl-10-fluoro-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155395272
2-(4-fluoroanilino)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 146973489
3-chloro-1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403394
2-(4-cyclopropyltriazol-1-yl)-1-[(3R,5R,8S,10R,13S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 139403274
1-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(2-hydrazinyl-5-methoxyanilino)ethanone
CID 155395298
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-[6-(2-hydroxypropan-2-yl)benzimidazol-1-yl]ethanone
CID 139403379
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,2-thiazol-4-ylamino)ethanone
CID 153333734
1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
CID 139403528
1-[2-[(3R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile
CID 166762958
1-[2-[(3R,5R,8S,10R,13S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403444
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile (CID 155395416) is 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile is C[C@@]1(O)CC[C@@]2(F)[C@H](CCC3[C@@H]4CC[C@H](C(=O)COc5ccc(C#N)cc5F)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is ZJZTWRGZXDZYGM-OZKDDGNESA-N. The full InChI is InChI=1S/C28H35F2NO3/c1-26(33)11-12-28(30)18(14-26)4-5-19-20-6-7-22(27(20,2)10-9-21(19)28)24(32)16-34-25-8-3-17(15-31)13-23(25)29/h3,8,13,18-22,33H,4-7,9-12,14,16H2,1-2H3/t18-,19?,20+,21+,22-,26-,27+,28-/m1/s1.
What are the key properties of 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile?
3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 471.59 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[(3R,5R,9S,10R,13S,14S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 155395416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).