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

C23H33FO4 — CID 70355493

IUPAC[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C23H33FO4/c1-14(25)28-13-20(27)19-7-6-17-18-5-4-15-12-16(26)8-9-22(15,3)23(18,24)11-10-21(17,19)2/h15,17-19H,4-13H2,1-3H3/t15-,17+,18+,19-,21+,22+,23-/m1/s1
InChIKeySOESSVGXUPKTEI-SNUOLXQZSA-N
MW392.51 g/mol
LogP4.44
Rot. Bonds3

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

[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70355493) has the molecular formula C23H33FO4 and a molecular weight of 392.51 g/mol. Its IUPAC name is [2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70355493
Molecular FormulaC23H33FO4
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C23H33FO4/c1-14(25)28-13-20(27)19-7-6-17-18-5-4-15-12-16(26)8-9-22(15,3)23(18,24)11-10-21(17,19)2/h15,17-19H,4-13H2,1-3H3/t15-,17+,18+,19-,21+,22+,23-/m1/s1
InChIKeySOESSVGXUPKTEI-SNUOLXQZSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70355493) is [2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)CC[C@]12C.
What is the InChIKey of [2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is SOESSVGXUPKTEI-SNUOLXQZSA-N. The full InChI is InChI=1S/C23H33FO4/c1-14(25)28-13-20(27)19-7-6-17-18-5-4-15-12-16(26)8-9-22(15,3)23(18,24)11-10-21(17,19)2/h15,17-19H,4-13H2,1-3H3/t15-,17+,18+,19-,21+,22+,23-/m1/s1.
What are the key properties of [2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 392.51 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70355493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).