3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane

C22H38F2O — CID 156740962

IUPAC3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane
SMILESCC.COC1CCC2C3CCC4CC(F)(F)CCC4(C)C3CCC12C
InChIInChI=1S/C20H32F2O.C2H6/c1-18-10-11-20(21,22)12-13(18)4-5-14-15-6-7-17(23-3)19(15,2)9-8-16(14)18;1-2/h13-17H,4-12H2,1-3H3;1-2H3
InChIKeyVRCGYUXNELRZET-UHFFFAOYSA-N
MW356.54 g/mol
LogP6.71
Rot. Bonds1

About 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane

3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane (PubChem CID 156740962) has the molecular formula C22H38F2O and a molecular weight of 356.54 g/mol. Its IUPAC name is 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane.

Molecular Properties

Compound Name3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane
PubChem CID156740962
Molecular FormulaC22H38F2O
Molecular Weight356.54 g/mol
Exact Mass356.29
IUPAC Name3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane
SMILESCC.COC1CCC2C3CCC4CC(F)(F)CCC4(C)C3CCC12C
InChIInChI=1S/C20H32F2O.C2H6/c1-18-10-11-20(21,22)12-13(18)4-5-14-15-6-7-17(23-3)19(15,2)9-8-16(14)18;1-2/h13-17H,4-12H2,1-3H3;1-2H3
InChIKeyVRCGYUXNELRZET-UHFFFAOYSA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane with MolForge

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Related Compounds

(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 54398513
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]prop-2-ynyl acetate
CID 21310348
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
3-methyl-1-[[(5S,10S,13S,17S)-3,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butan-2-ol
CID 163454901
(5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70563054
3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3950309
(8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88801555
(3S,5S,8S,9S,10R,13S,14S,17S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88801553
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane?
The IUPAC name of 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane (CID 156740962) is 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane.
What is the SMILES notation for 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane?
The canonical SMILES for 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane is CC.COC1CCC2C3CCC4CC(F)(F)CCC4(C)C3CCC12C.
What is the InChIKey of 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane?
The InChIKey is VRCGYUXNELRZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2O.C2H6/c1-18-10-11-20(21,22)12-13(18)4-5-14-15-6-7-17(23-3)19(15,2)9-8-16(14)18;1-2/h13-17H,4-12H2,1-3H3;1-2H3.
What are the key properties of 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane?
3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane has a molecular weight of 356.54 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane is sourced from PubChem (CID 156740962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).