1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane

C23H36F2O — CID 144732398

IUPAC1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane
SMILESCC.CC(=O)C1CCC2C3CC=C4CC(C(F)F)CCC4C3CCC12C
InChIInChI=1S/C21H30F2O.C2H6/c1-12(24)18-7-8-19-17-6-3-13-11-14(20(22)23)4-5-15(13)16(17)9-10-21(18,19)2;1-2/h3,14-20H,4-11H2,1-2H3;1-2H3
InChIKeyQSSYYPACYAHFRU-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.67
Rot. Bonds2

About 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane

1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane (PubChem CID 144732398) has the molecular formula C23H36F2O and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane
PubChem CID144732398
Molecular FormulaC23H36F2O
Molecular Weight366.54 g/mol
Exact Mass366.27
IUPAC Name1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane
SMILESCC.CC(=O)C1CCC2C3CC=C4CC(C(F)F)CCC4C3CCC12C
InChIInChI=1S/C21H30F2O.C2H6/c1-12(24)18-7-8-19-17-6-3-13-11-14(20(22)23)4-5-15(13)16(17)9-10-21(18,19)2;1-2/h3,14-20H,4-11H2,1-2H3;1-2H3
InChIKeyQSSYYPACYAHFRU-UHFFFAOYSA-N
XLogP6.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane with MolForge

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Related Compounds

(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
(3S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(difluoromethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442788
1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57310152
1-[(3S,3aS,6R,9aR)-3a,6-dimethyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanone;ethane;molecular hydrogen
CID 171642518
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
1-[(3S,8S,9S,10R,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162958158
1-(10-ethynyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 164673873
1-[(8S,9S,10R,13S,14S,17S)-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90302171

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane?
The IUPAC name of 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane (CID 144732398) is 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane.
What is the SMILES notation for 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane?
The canonical SMILES for 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane is CC.CC(=O)C1CCC2C3CC=C4CC(C(F)F)CCC4C3CCC12C.
What is the InChIKey of 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane?
The InChIKey is QSSYYPACYAHFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O.C2H6/c1-12(24)18-7-8-19-17-6-3-13-11-14(20(22)23)4-5-15(13)16(17)9-10-21(18,19)2;1-2/h3,14-20H,4-11H2,1-2H3;1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane?
1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane has a molecular weight of 366.54 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane is sourced from PubChem (CID 144732398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).