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

C24H29F3O2 — CID 135023284

IUPAC(8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCC/C=C/CC(F)(F)F)cc4CC[C@H]3C1CCC2=O
InChIInChI=1S/C24H29F3O2/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/h2-3,6,8,15,19-21H,4-5,7,9-14H2,1H3/b3-2+/t19-,20-,21?,23+/m1/s1
InChIKeyZEWVAASBVFEECQ-GKVRWZDPSA-N
MW406.49 g/mol
LogP6.39
Rot. Bonds5

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

(8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 135023284) has the molecular formula C24H29F3O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID135023284
Molecular FormulaC24H29F3O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OCC/C=C/CC(F)(F)F)cc4CC[C@H]3C1CCC2=O
InChIInChI=1S/C24H29F3O2/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/h2-3,6,8,15,19-21H,4-5,7,9-14H2,1H3/b3-2+/t19-,20-,21?,23+/m1/s1
InChIKeyZEWVAASBVFEECQ-GKVRWZDPSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-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)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 135023284) is (8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(OCC/C=C/CC(F)(F)F)cc4CC[C@H]3C1CCC2=O.
What is the InChIKey of (8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ZEWVAASBVFEECQ-GKVRWZDPSA-N. The full InChI is InChI=1S/C24H29F3O2/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/h2-3,6,8,15,19-21H,4-5,7,9-14H2,1H3/b3-2+/t19-,20-,21?,23+/m1/s1.
What are the key properties of (8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 406.49 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S)-13-methyl-3-[(E)-6,6,6-trifluorohex-3-enoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 135023284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).