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

C23H33FO4 — CID 90709343

IUPAC[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)OC1CC2C(C#CF)C(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)CC[C@H]3[C@H]12
InChIInChI=1S/C23H33FO4/c1-13(25)28-19-12-17-14(8-11-24)18(26)7-10-22(17,2)16-6-9-23(3)15(21(16)19)4-5-20(23)27/h14-21,26-27H,4-7,9-10,12H2,1-3H3/t14?,15-,16+,17?,18?,19?,20?,21-,22+,23-/m0/s1
InChIKeyXUVNUKZOIRWLMZ-DBWRZKKPSA-N
MW392.51 g/mol
LogP3.45
Rot. Bonds1

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

[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 90709343) has the molecular formula C23H33FO4 and a molecular weight of 392.51 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID90709343
Molecular FormulaC23H33FO4
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)OC1CC2C(C#CF)C(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)CC[C@H]3[C@H]12
InChIInChI=1S/C23H33FO4/c1-13(25)28-19-12-17-14(8-11-24)18(26)7-10-22(17,2)16-6-9-23(3)15(21(16)19)4-5-20(23)27/h14-21,26-27H,4-7,9-10,12H2,1-3H3/t14?,15-,16+,17?,18?,19?,20?,21-,22+,23-/m0/s1
InChIKeyXUVNUKZOIRWLMZ-DBWRZKKPSA-N
XLogP3.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 90709343) is [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)OC1CC2C(C#CF)C(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)CC[C@H]3[C@H]12.
What is the InChIKey of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is XUVNUKZOIRWLMZ-DBWRZKKPSA-N. The full InChI is InChI=1S/C23H33FO4/c1-13(25)28-19-12-17-14(8-11-24)18(26)7-10-22(17,2)16-6-9-23(3)15(21(16)19)4-5-20(23)27/h14-21,26-27H,4-7,9-10,12H2,1-3H3/t14?,15-,16+,17?,18?,19?,20?,21-,22+,23-/m0/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 392.51 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 90709343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).