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

C24H31F3O2 — CID 154717043

IUPAC(13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4ccc(OCCCCCC(F)(F)F)cc4CCC3C1CCC2=O
InChIInChI=1S/C24H31F3O2/c1-23-13-11-19-18-8-6-17(29-14-4-2-3-12-24(25,26)27)15-16(18)5-7-20(19)21(23)9-10-22(23)28/h6,8,15,19-21H,2-5,7,9-14H2,1H3/t19?,20?,21?,23-/m0/s1
InChIKeyRZUDFLKEWQCLDS-FTKYIGPGSA-N
MW408.50 g/mol
LogP6.61
Rot. Bonds6

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

(13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 154717043) has the molecular formula C24H31F3O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID154717043
Molecular FormulaC24H31F3O2
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name(13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4ccc(OCCCCCC(F)(F)F)cc4CCC3C1CCC2=O
InChIInChI=1S/C24H31F3O2/c1-23-13-11-19-18-8-6-17(29-14-4-2-3-12-24(25,26)27)15-16(18)5-7-20(19)21(23)9-10-22(23)28/h6,8,15,19-21H,2-5,7,9-14H2,1H3/t19?,20?,21?,23-/m0/s1
InChIKeyRZUDFLKEWQCLDS-FTKYIGPGSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 154717043) is (13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3c4ccc(OCCCCCC(F)(F)F)cc4CCC3C1CCC2=O.
What is the InChIKey of (13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is RZUDFLKEWQCLDS-FTKYIGPGSA-N. The full InChI is InChI=1S/C24H31F3O2/c1-23-13-11-19-18-8-6-17(29-14-4-2-3-12-24(25,26)27)15-16(18)5-7-20(19)21(23)9-10-22(23)28/h6,8,15,19-21H,2-5,7,9-14H2,1H3/t19?,20?,21?,23-/m0/s1.
What are the key properties of (13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 408.50 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 154717043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).