(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C19H23FO2 — CID 90272038

IUPAC(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCF)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H23FO2/c1-19-9-8-15-14-5-3-13(22-11-20)10-12(14)2-4-16(15)17(19)6-7-18(19)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3/t15-,16-,17+,19+/m1/s1
InChIKeyLMTBSALGBXKSOU-VXNCWWDNSA-N
MW302.39 g/mol
LogP4.42
Rot. Bonds2

About (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 90272038) has the molecular formula C19H23FO2 and a molecular weight of 302.39 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID90272038
Molecular FormulaC19H23FO2
Molecular Weight302.39 g/mol
Exact Mass302.17
IUPAC Name(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCF)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H23FO2/c1-19-9-8-15-14-5-3-13(22-11-20)10-12(14)2-4-16(15)17(19)6-7-18(19)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3/t15-,16-,17+,19+/m1/s1
InChIKeyLMTBSALGBXKSOU-VXNCWWDNSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
(8R,9S,13S,14S)-3-(4-chlorobutoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166607307
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
4-[[(8S,9R,13R,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]butanenitrile
CID 11890520
(8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 99934933
(13S)-3-[2-[[dimethyl-[2-methyl-1-[[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]propan-2-yl]silyl]oxy-dimethylsilyl]-2-methylpropoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66960288
1,1-diethoxyethane;ethene;(8R,9S,13S,14S)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 70613159
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 90272038) is (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(OCF)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is LMTBSALGBXKSOU-VXNCWWDNSA-N. The full InChI is InChI=1S/C19H23FO2/c1-19-9-8-15-14-5-3-13(22-11-20)10-12(14)2-4-16(15)17(19)6-7-18(19)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3/t15-,16-,17+,19+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 302.39 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90272038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).