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

C24H31F3O2 — CID 134842632

IUPAC13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3c4ccc(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
InChIKeyRZUDFLKEWQCLDS-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.61
Rot. Bonds6

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

13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 134842632) has the molecular formula C24H31F3O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 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 Name13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID134842632
Molecular FormulaC24H31F3O2
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3c4ccc(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
InChIKeyRZUDFLKEWQCLDS-UHFFFAOYSA-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 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 13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 134842632) is 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 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 13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC12CCC3c4ccc(OCCCCCC(F)(F)F)cc4CCC3C1CCC2=O.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 13-methyl-3-(6,6,6-trifluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
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 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 134842632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).