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

C22H27F3O2 — CID 134946833

IUPAC(8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C22H27F3O2/c1-21-11-9-17-16-6-4-15(27-12-2-10-22(23,24)25)13-14(16)3-5-18(17)19(21)7-8-20(21)26/h4,6,13,17-19H,2-3,5,7-12H2,1H3/t17-,18-,19+,21+/m1/s1
InChIKeyPXNZRYAVRQLZGY-BNDYYXHWSA-N
MW380.45 g/mol
LogP5.83
Rot. Bonds4

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

(8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 134946833) has the molecular formula C22H27F3O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID134946833
Molecular FormulaC22H27F3O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCCCC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C22H27F3O2/c1-21-11-9-17-16-6-4-15(27-12-2-10-22(23,24)25)13-14(16)3-5-18(17)19(21)7-8-20(21)26/h4,6,13,17-19H,2-3,5,7-12H2,1H3/t17-,18-,19+,21+/m1/s1
InChIKeyPXNZRYAVRQLZGY-BNDYYXHWSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.83
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-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 134946833) is (8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-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-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(OCCCC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is PXNZRYAVRQLZGY-BNDYYXHWSA-N. The full InChI is InChI=1S/C22H27F3O2/c1-21-11-9-17-16-6-4-15(27-12-2-10-22(23,24)25)13-14(16)3-5-18(17)19(21)7-8-20(21)26/h4,6,13,17-19H,2-3,5,7-12H2,1H3/t17-,18-,19+,21+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-13-methyl-3-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 380.45 g/mol, XLogP of 5.83, 4 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-(4,4,4-trifluorobutoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 134946833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).