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 154715002

IUPAC13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3c4ccc(OCCCC(F)CC(F)(F)F)cc4CCC3C1CCC2=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
InChIKeyQJMNKBAJCLBPCZ-UHFFFAOYSA-N
MW426.49 g/mol
LogP6.56
Rot. Bonds6

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

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 154715002) has the molecular formula C24H30F4O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 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 Name13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID154715002
Molecular FormulaC24H30F4O2
Molecular Weight426.49 g/mol
Exact Mass426.22
IUPAC Name13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3c4ccc(OCCCC(F)CC(F)(F)F)cc4CCC3C1CCC2=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
InChIKeyQJMNKBAJCLBPCZ-UHFFFAOYSA-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 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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Estrone 3-hemisuccinate
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Frequently Asked Questions

What is the IUPAC name of 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 13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 154715002) is 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 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 13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC12CCC3c4ccc(OCCCC(F)CC(F)(F)F)cc4CCC3C1CCC2=O.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 13-methyl-3-(4,6,6,6-tetrafluorohexoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
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 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 154715002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).