[2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C23H25FO4 — CID 91123992

IUPAC[2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CCC2C3CC(F)=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C23H25FO4/c1-13(25)28-12-21(27)18-5-4-16-15-11-20(24)19-10-14(26)6-8-23(19,3)17(15)7-9-22(16,18)2/h5-8,15-16H,4,9-12H2,1-3H3/t15?,16?,22-,23+/m0/s1
InChIKeyPMAAQFWGSWVBQK-HUGBHDMDSA-N
MW384.45 g/mol
LogP4.18
Rot. Bonds3

About [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 91123992) has the molecular formula C23H25FO4 and a molecular weight of 384.45 g/mol. Its IUPAC name is [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID91123992
Molecular FormulaC23H25FO4
Molecular Weight384.45 g/mol
Exact Mass384.17
IUPAC Name[2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CCC2C3CC(F)=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C23H25FO4/c1-13(25)28-12-21(27)18-5-4-16-15-11-20(24)19-10-14(26)6-8-23(19,3)17(15)7-9-22(16,18)2/h5-8,15-16H,4,9-12H2,1-3H3/t15?,16?,22-,23+/m0/s1
InChIKeyPMAAQFWGSWVBQK-HUGBHDMDSA-N
XLogP4.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 91123992) is [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1=CCC2C3CC(F)=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is PMAAQFWGSWVBQK-HUGBHDMDSA-N. The full InChI is InChI=1S/C23H25FO4/c1-13(25)28-12-21(27)18-5-4-16-15-11-20(24)19-10-14(26)6-8-23(19,3)17(15)7-9-22(16,18)2/h5-8,15-16H,4,9-12H2,1-3H3/t15?,16?,22-,23+/m0/s1.
What are the key properties of [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 384.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(10R,13S)-6-fluoro-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 91123992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).