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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone

C28H36F3N3O3 — CID 123683467

IUPAC1-(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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone
SMILESCC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4nc5ccc(OC(F)(F)F)cc5n4)CCC32)C1
InChIInChI=1S/C28H36F3N3O3/c1-26(36)11-9-18-16(14-26)3-5-20-19(18)10-12-27(2)21(20)6-7-22(27)25(35)15-34-32-23-8-4-17(13-24(23)33-34)37-28(29,30)31/h4,8,13,16,18-22,36H,3,5-7,9-12,14-15H2,1-2H3
InChIKeyMDUJEVNFOWTMTI-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.92
Rot. Bonds4

About 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone

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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone (PubChem CID 123683467) has the molecular formula C28H36F3N3O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone
PubChem CID123683467
Molecular FormulaC28H36F3N3O3
Molecular Weight519.61 g/mol
Exact Mass519.27
IUPAC Name1-(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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone
SMILESCC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4nc5ccc(OC(F)(F)F)cc5n4)CCC32)C1
InChIInChI=1S/C28H36F3N3O3/c1-26(36)11-9-18-16(14-26)3-5-20-19(18)10-12-27(2)21(20)6-7-22(27)25(35)15-34-32-23-8-4-17(13-24(23)33-34)37-28(29,30)31/h4,8,13,16,18-22,36H,3,5-7,9-12,14-15H2,1-2H3
InChIKeyMDUJEVNFOWTMTI-UHFFFAOYSA-N
XLogP5.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone with MolForge

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Related Compounds

1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(5-methoxybenzotriazol-2-yl)ethanone
CID 146363083
1-[(3R,5S,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-(triazolo[4,5-c]pyridin-3-yl)ethanone
CID 175637660
1-[2-[(3R,5R,8R,9R,10S,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-oxoethyl]pyrazole-3-carbonitrile
CID 139298019
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-imidazol-1-ylethanone
CID 71553423
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-pyrazolo[4,3-c]pyridin-2-ylethanone
CID 123410188
2-(4-ethylpyrazol-1-yl)-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
CID 86293134
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-(3-methylsulfinylpyrazol-1-yl)ethanone
CID 121290040
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-(1-methylpyrrol-2-yl)ethanone
CID 118965639
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 139393576
1-[(3R,5R,10S,13S,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-(triazol-2-yl)ethanone
CID 118442429
2-(2,3-dihydrotetrazol-1-yl)-1-[(3R,5S,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
CID 146544618
2-bromo-1-[(3R,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
CID 147631319

Frequently Asked Questions

What is the IUPAC name of 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone?
The IUPAC name of 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone (CID 123683467) is 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone.
What is the SMILES notation for 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone?
The canonical SMILES for 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone is CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4nc5ccc(OC(F)(F)F)cc5n4)CCC32)C1.
What is the InChIKey of 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone?
The InChIKey is MDUJEVNFOWTMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c1-26(36)11-9-18-16(14-26)3-5-20-19(18)10-12-27(2)21(20)6-7-22(27)25(35)15-34-32-23-8-4-17(13-24(23)33-34)37-28(29,30)31/h4,8,13,16,18-22,36H,3,5-7,9-12,14-15H2,1-2H3.
What are the key properties of 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone?
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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone has a molecular weight of 519.61 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[5-(trifluoromethoxy)benzotriazol-2-yl]ethanone is sourced from PubChem (CID 123683467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).