[2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C23H33FO4 — CID 70355227

IUPAC[2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC(F)[C@]12C
InChIInChI=1S/C23H33FO4/c1-13(25)28-12-20(27)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)19(16)11-21(24)23(17,18)3/h14,16-19,21H,4-12H2,1-3H3/t14?,16-,17-,18+,19-,21?,22-,23-/m0/s1
InChIKeyBUGASUDIMXFWGC-RWLFRLMQSA-N
MW392.51 g/mol
LogP4.29
Rot. Bonds3

About [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70355227) has the molecular formula C23H33FO4 and a molecular weight of 392.51 g/mol. Its IUPAC name is [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70355227
Molecular FormulaC23H33FO4
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name[2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC(F)[C@]12C
InChIInChI=1S/C23H33FO4/c1-13(25)28-12-20(27)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)19(16)11-21(24)23(17,18)3/h14,16-19,21H,4-12H2,1-3H3/t14?,16-,17-,18+,19-,21?,22-,23-/m0/s1
InChIKeyBUGASUDIMXFWGC-RWLFRLMQSA-N
XLogP4.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70355227) is [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC(F)[C@]12C.
What is the InChIKey of [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is BUGASUDIMXFWGC-RWLFRLMQSA-N. The full InChI is InChI=1S/C23H33FO4/c1-13(25)28-12-20(27)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)19(16)11-21(24)23(17,18)3/h14,16-19,21H,4-12H2,1-3H3/t14?,16-,17-,18+,19-,21?,22-,23-/m0/s1.
What are the key properties of [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 392.51 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9S,10S,13S,14S,17S)-12-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70355227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).