17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C21H31F3O3 — CID 5115584

IUPAC17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C(CCC4CC(=O)C(C(O)C(F)(F)F)CC43C)C1CCC2O
InChIInChI=1S/C21H31F3O3/c1-19-8-7-15-12(14(19)5-6-17(19)26)4-3-11-9-16(25)13(10-20(11,15)2)18(27)21(22,23)24/h11-15,17-18,26-27H,3-10H2,1-2H3
InChIKeyHTYHKJJOVXZDHV-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.11
Rot. Bonds1

About 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 5115584) has the molecular formula C21H31F3O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID5115584
Molecular FormulaC21H31F3O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C(CCC4CC(=O)C(C(O)C(F)(F)F)CC43C)C1CCC2O
InChIInChI=1S/C21H31F3O3/c1-19-8-7-15-12(14(19)5-6-17(19)26)4-3-11-9-16(25)13(10-20(11,15)2)18(27)21(22,23)24/h11-15,17-18,26-27H,3-10H2,1-2H3
InChIKeyHTYHKJJOVXZDHV-UHFFFAOYSA-N
XLogP4.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 5115584) is 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC12CCC3C(CCC4CC(=O)C(C(O)C(F)(F)F)CC43C)C1CCC2O.
What is the InChIKey of 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HTYHKJJOVXZDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O3/c1-19-8-7-15-12(14(19)5-6-17(19)26)4-3-11-9-16(25)13(10-20(11,15)2)18(27)21(22,23)24/h11-15,17-18,26-27H,3-10H2,1-2H3.
What are the key properties of 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 388.47 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 5115584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).