[(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate

C21H27FO3 — CID 66708352

IUPAC[(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1C(F)=CC2=C3CC[C@@H]4C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H27FO3/c1-12(23)25-19-18(22)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h6,8,11,13-14,16,19,24H,4-5,7,9-10H2,1-3H3/t13-,14+,16+,19+,20+,21+/m1/s1
InChIKeyTVNKAEBMPURWNQ-PEIHSMAWSA-N
MW346.44 g/mol
LogP4.24
Rot. Bonds1

About [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate

[(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 66708352) has the molecular formula C21H27FO3 and a molecular weight of 346.44 g/mol. Its IUPAC name is [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID66708352
Molecular FormulaC21H27FO3
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name[(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1C(F)=CC2=C3CC[C@@H]4C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H27FO3/c1-12(23)25-19-18(22)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h6,8,11,13-14,16,19,24H,4-5,7,9-10H2,1-3H3/t13-,14+,16+,19+,20+,21+/m1/s1
InChIKeyTVNKAEBMPURWNQ-PEIHSMAWSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate (CID 66708352) is [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1C(F)=CC2=C3CC[C@@H]4C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is TVNKAEBMPURWNQ-PEIHSMAWSA-N. The full InChI is InChI=1S/C21H27FO3/c1-12(23)25-19-18(22)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h6,8,11,13-14,16,19,24H,4-5,7,9-10H2,1-3H3/t13-,14+,16+,19+,20+,21+/m1/s1.
What are the key properties of [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate?
[(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 346.44 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 66708352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).