[(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C21H29FO3 — CID 69492534

IUPAC[(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1(O)C(F)C[C@H]2C3=CCC4CCC=C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H29FO3/c1-13(23)25-21(24)18(22)12-17-15-8-7-14-6-4-5-10-19(14,2)16(15)9-11-20(17,21)3/h5,8,10,14,16-18,24H,4,6-7,9,11-12H2,1-3H3/t14?,16-,17+,18?,19+,20+,21?/m1/s1
InChIKeyOJGDFFYPSQHQGZ-LAKDGUQUSA-N
MW348.46 g/mol
LogP4.32
Rot. Bonds1

About [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 69492534) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID69492534
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name[(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1(O)C(F)C[C@H]2C3=CCC4CCC=C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H29FO3/c1-13(23)25-21(24)18(22)12-17-15-8-7-14-6-4-5-10-19(14,2)16(15)9-11-20(17,21)3/h5,8,10,14,16-18,24H,4,6-7,9,11-12H2,1-3H3/t14?,16-,17+,18?,19+,20+,21?/m1/s1
InChIKeyOJGDFFYPSQHQGZ-LAKDGUQUSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 69492534) is [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1(O)C(F)C[C@H]2C3=CCC4CCC=C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is OJGDFFYPSQHQGZ-LAKDGUQUSA-N. The full InChI is InChI=1S/C21H29FO3/c1-13(23)25-21(24)18(22)12-17-15-8-7-14-6-4-5-10-19(14,2)16(15)9-11-20(17,21)3/h5,8,10,14,16-18,24H,4,6-7,9,11-12H2,1-3H3/t14?,16-,17+,18?,19+,20+,21?/m1/s1.
What are the key properties of [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 348.46 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-3,4,5,6,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 69492534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).