[2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

C25H29FO6 — CID 539260

IUPAC[2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(OC(C)=O)CC12C
InChIInChI=1S/C25H29FO6/c1-14(27)31-13-21(30)20-8-7-18-19-6-5-16-11-17(29)9-10-24(16,4)25(19,26)22(32-15(2)28)12-23(18,20)3/h8-11,18-19,22H,5-7,12-13H2,1-4H3
InChIKeyVWUYCCFTZNMQOR-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.60
Rot. Bonds4

About [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

[2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (PubChem CID 539260) has the molecular formula C25H29FO6 and a molecular weight of 444.50 g/mol. Its IUPAC name is [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
PubChem CID539260
Molecular FormulaC25H29FO6
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name[2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(OC(C)=O)CC12C
InChIInChI=1S/C25H29FO6/c1-14(27)31-13-21(30)20-8-7-18-19-6-5-16-11-17(29)9-10-24(16,4)25(19,26)22(32-15(2)28)12-23(18,20)3/h8-11,18-19,22H,5-7,12-13H2,1-4H3
InChIKeyVWUYCCFTZNMQOR-UHFFFAOYSA-N
XLogP3.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (CID 539260) is [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)C1=CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(OC(C)=O)CC12C.
What is the InChIKey of [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
The InChIKey is VWUYCCFTZNMQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO6/c1-14(27)31-13-21(30)20-8-7-18-19-6-5-16-11-17(29)9-10-24(16,4)25(19,26)22(32-15(2)28)12-23(18,20)3/h8-11,18-19,22H,5-7,12-13H2,1-4H3.
What are the key properties of [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate?
[2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate has a molecular weight of 444.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(11-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 539260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).