(2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C24H37F2NO4 — CID 130306046

IUPAC(2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)N(C)CC(F)F
InChIInChI=1S/C24H37F2NO4/c1-13(27(4)12-21(25)26)14-6-8-24(31)16-9-18(28)17-10-19(29)20(30)11-22(17,2)15(16)5-7-23(14,24)3/h9,13-15,17,19-21,29-31H,5-8,10-12H2,1-4H3/t13?,14?,15?,17-,19+,20-,22+,23+,24+/m0/s1
InChIKeyVGTRHWXOXDGUQQ-PAPULJEUSA-N
MW441.56 g/mol
LogP2.78
Rot. Bonds4

About (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 130306046) has the molecular formula C24H37F2NO4 and a molecular weight of 441.56 g/mol. Its IUPAC name is (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID130306046
Molecular FormulaC24H37F2NO4
Molecular Weight441.56 g/mol
Exact Mass441.27
IUPAC Name(2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)N(C)CC(F)F
InChIInChI=1S/C24H37F2NO4/c1-13(27(4)12-21(25)26)14-6-8-24(31)16-9-18(28)17-10-19(29)20(30)11-22(17,2)15(16)5-7-23(14,24)3/h9,13-15,17,19-21,29-31H,5-8,10-12H2,1-4H3/t13?,14?,15?,17-,19+,20-,22+,23+,24+/m0/s1
InChIKeyVGTRHWXOXDGUQQ-PAPULJEUSA-N
XLogP2.78
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 130306046) is (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)N(C)CC(F)F.
What is the InChIKey of (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is VGTRHWXOXDGUQQ-PAPULJEUSA-N. The full InChI is InChI=1S/C24H37F2NO4/c1-13(27(4)12-21(25)26)14-6-8-24(31)16-9-18(28)17-10-19(29)20(30)11-22(17,2)15(16)5-7-23(14,24)3/h9,13-15,17,19-21,29-31H,5-8,10-12H2,1-4H3/t13?,14?,15?,17-,19+,20-,22+,23+,24+/m0/s1.
What are the key properties of (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 441.56 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10R,13R,14S)-17-[1-[2,2-difluoroethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 130306046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).