(8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H30F4O2 — CID 122376622

IUPAC(8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCC(F)CC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H30F4O2/c1-23-11-10-19-18-7-5-17(30-12-2-3-16(25)14-24(26,27)28)13-15(18)4-6-20(19)21(23)8-9-22(23)29/h5,7,13,16,19-21H,2-4,6,8-12,14H2,1H3/t16?,19-,20-,21+,23+/m1/s1
InChIKeyQJMNKBAJCLBPCZ-FINBKCRCSA-N
MW426.49 g/mol
LogP6.56
Rot. Bonds6

About (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 122376622) has the molecular formula C24H30F4O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID122376622
Molecular FormulaC24H30F4O2
Molecular Weight426.49 g/mol
Exact Mass426.22
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCC(F)CC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H30F4O2/c1-23-11-10-19-18-7-5-17(30-12-2-3-16(25)14-24(26,27)28)13-15(18)4-6-20(19)21(23)8-9-22(23)29/h5,7,13,16,19-21H,2-4,6,8-12,14H2,1H3/t16?,19-,20-,21+,23+/m1/s1
InChIKeyQJMNKBAJCLBPCZ-FINBKCRCSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(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
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,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
(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
(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
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
(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,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)-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)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
CID 171341990
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 122376622) is (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-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)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(OCCCC(F)CC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is QJMNKBAJCLBPCZ-FINBKCRCSA-N. The full InChI is InChI=1S/C24H30F4O2/c1-23-11-10-19-18-7-5-17(30-12-2-3-16(25)14-24(26,27)28)13-15(18)4-6-20(19)21(23)8-9-22(23)29/h5,7,13,16,19-21H,2-4,6,8-12,14H2,1H3/t16?,19-,20-,21+,23+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 426.49 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 122376622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).