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

C26H38FN3O2 — CID 139403274

IUPAC2-(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
SMILESC[C@@]1(O)CC[C@]2(F)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Cn4cc(C5CC5)nn4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C26H38FN3O2/c1-24(32)11-12-26(27)17(13-24)5-6-18-19-7-8-21(25(19,2)10-9-20(18)26)23(31)15-30-14-22(28-29-30)16-3-4-16/h14,16-21,32H,3-13,15H2,1-2H3/t17-,18+,19?,20?,21-,24-,25+,26-/m1/s1
InChIKeyVLZYQPGSQVUNST-WXBATLKVSA-N
MW443.61 g/mol
LogP4.84
Rot. Bonds4

About 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

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 (PubChem CID 139403274) has the molecular formula C26H38FN3O2 and a molecular weight of 443.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID139403274
Molecular FormulaC26H38FN3O2
Molecular Weight443.61 g/mol
Exact Mass443.29
IUPAC Name2-(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
SMILESC[C@@]1(O)CC[C@]2(F)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Cn4cc(C5CC5)nn4)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C26H38FN3O2/c1-24(32)11-12-26(27)17(13-24)5-6-18-19-7-8-21(25(19,2)10-9-20(18)26)23(31)15-30-14-22(28-29-30)16-3-4-16/h14,16-21,32H,3-13,15H2,1-2H3/t17-,18+,19?,20?,21-,24-,25+,26-/m1/s1
InChIKeyVLZYQPGSQVUNST-WXBATLKVSA-N
XLogP4.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-acetyltriazol-1-yl)-1-[(3R,5R,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]ethanone
CID 130354357
1-[2-[(3R,5R,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-oxoethyl]triazole-4-carboxylic acid
CID 121291942
2-[4-(azetidine-1-carbonyl)pyrazol-1-yl]-1-[(3R,5R,8S,9S,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 139403529
1-[1-[2-[(3R,5R,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-oxoethyl]triazol-4-yl]butan-1-one
CID 130354441
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-(4-methylsulfanylpyrazol-1-yl)ethanone;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-(4-methylsulfinylpyrazol-1-yl)ethanone
CID 163978261
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
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-[(3R,5S,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-(5-methyltetrazol-1-yl)ethanone
CID 121291926
2-[4-(aminomethyl)pyrazol-1-yl]-1-[(3R,5R,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]ethanone
CID 130358651
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(O)CC[C@]2(F)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)Cn4cc(C5CC5)nn4)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is VLZYQPGSQVUNST-WXBATLKVSA-N. The full InChI is InChI=1S/C26H38FN3O2/c1-24(32)11-12-26(27)17(13-24)5-6-18-19-7-8-21(25(19,2)10-9-20(18)26)23(31)15-30-14-22(28-29-30)16-3-4-16/h14,16-21,32H,3-13,15H2,1-2H3/t17-,18+,19?,20?,21-,24-,25+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 443.61 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139403274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).