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

C25H36FNO3 — CID 144732407

IUPAC1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone
SMILESC[C@]12CC[C@](O)(CF)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cc3ncco3)CC[C@@H]12
InChIInChI=1S/C25H36FNO3/c1-23-9-10-25(29,15-26)14-16(23)3-4-17-18-5-6-20(24(18,2)8-7-19(17)23)21(28)13-22-27-11-12-30-22/h11-12,16-20,29H,3-10,13-15H2,1-2H3/t16-,17+,18+,19+,20-,23+,24+,25-/m1/s1
InChIKeySGKWICZTBATWLM-SMCITGBZSA-N
MW417.57 g/mol
LogP5.15
Rot. Bonds4

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

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone (PubChem CID 144732407) has the molecular formula C25H36FNO3 and a molecular weight of 417.57 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone
PubChem CID144732407
Molecular FormulaC25H36FNO3
Molecular Weight417.57 g/mol
Exact Mass417.27
IUPAC Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone
SMILESC[C@]12CC[C@](O)(CF)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cc3ncco3)CC[C@@H]12
InChIInChI=1S/C25H36FNO3/c1-23-9-10-25(29,15-26)14-16(23)3-4-17-18-5-6-20(24(18,2)8-7-19(17)23)21(28)13-22-27-11-12-30-22/h11-12,16-20,29H,3-10,13-15H2,1-2H3/t16-,17+,18+,19+,20-,23+,24+,25-/m1/s1
InChIKeySGKWICZTBATWLM-SMCITGBZSA-N
XLogP5.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone
CID 123264888
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1H-imidazol-2-yl)ethanone
CID 70060678
1-[(8R,9S,10S,13S,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-(1H-1,2,4-triazol-5-yl)ethanone
CID 70249446
2-hydroxy-1-[(3R,8R,10S,13S,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]ethanone
CID 158918844
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
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 163738578
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(bromomethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70062184
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-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 162737062
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 174158816
1-[(3S,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 176777019
1-[3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 73026595
1-[(3R,5S,8R,9S,13S,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-pyrazolo[4,5-b]pyridin-1-ylethanone
CID 175637491

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone?
The IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone (CID 144732407) is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone is C[C@]12CC[C@](O)(CF)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cc3ncco3)CC[C@@H]12.
What is the InChIKey of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone?
The InChIKey is SGKWICZTBATWLM-SMCITGBZSA-N. The full InChI is InChI=1S/C25H36FNO3/c1-23-9-10-25(29,15-26)14-16(23)3-4-17-18-5-6-20(24(18,2)8-7-19(17)23)21(28)13-22-27-11-12-30-22/h11-12,16-20,29H,3-10,13-15H2,1-2H3/t16-,17+,18+,19+,20-,23+,24+,25-/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone?
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone has a molecular weight of 417.57 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone is sourced from PubChem (CID 144732407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).