1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone

C26H42FNO2 — CID 130318903

IUPAC1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone
SMILESC[C@@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)CN5CCCCC5)CC[C@H]4[C@@H]3C[C@@H](F)[C@@H]2C1
InChIInChI=1S/C26H42FNO2/c1-25(30)10-8-18-17-9-11-26(2)21(19(17)14-23(27)20(18)15-25)6-7-22(26)24(29)16-28-12-4-3-5-13-28/h17-23,30H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22-,23-,25-,26+/m1/s1
InChIKeyOGSAAVICGPQMHE-ZUWXLWBDSA-N
MW419.63 g/mol
LogP5.01
Rot. Bonds3

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

1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone (PubChem CID 130318903) has the molecular formula C26H42FNO2 and a molecular weight of 419.63 g/mol. Its IUPAC name is 1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone
PubChem CID130318903
Molecular FormulaC26H42FNO2
Molecular Weight419.63 g/mol
Exact Mass419.32
IUPAC Name1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone
SMILESC[C@@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)CN5CCCCC5)CC[C@H]4[C@@H]3C[C@@H](F)[C@@H]2C1
InChIInChI=1S/C26H42FNO2/c1-25(30)10-8-18-17-9-11-26(2)21(19(17)14-23(27)20(18)15-25)6-7-22(26)24(29)16-28-12-4-3-5-13-28/h17-23,30H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22-,23-,25-,26+/m1/s1
InChIKeyOGSAAVICGPQMHE-ZUWXLWBDSA-N
XLogP5.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone;1-[(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone;1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone;1-[(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 160549031
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone;piperidine
CID 159203472
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone;methane;piperidine
CID 157223517
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 123985133
1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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-morpholin-4-ylethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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-morpholin-4-ylethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 161000553
(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrrolidin-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442750
2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163728551
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-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-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethanone
CID 157453587
1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone
CID 144966433
1-[(3R,5S,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-pyrrolidin-1-ylethanone
CID 101423979
1-[(3R,5S,6R,8R,9S,13S,14S,17S)-3-hydroxy-6-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 155106542
azepan-1-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
CID 134175075

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone (CID 130318903) is 1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone is C[C@@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)CN5CCCCC5)CC[C@H]4[C@@H]3C[C@@H](F)[C@@H]2C1.
What is the InChIKey of 1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone?
The InChIKey is OGSAAVICGPQMHE-ZUWXLWBDSA-N. The full InChI is InChI=1S/C26H42FNO2/c1-25(30)10-8-18-17-9-11-26(2)21(19(17)14-23(27)20(18)15-25)6-7-22(26)24(29)16-28-12-4-3-5-13-28/h17-23,30H,3-16H2,1-2H3/t17-,18-,19-,20-,21+,22-,23-,25-,26+/m1/s1.
What are the key properties of 1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone?
1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone has a molecular weight of 419.63 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 130318903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).