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

C21H32F2O — CID 154385964

IUPAC(8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1C(=O)C[C@@H]2CC(F)F
InChIInChI=1S/C21H32F2O/c1-20-9-4-3-5-13(20)6-7-15-16(20)8-10-21(2)14(12-18(22)23)11-17(24)19(15)21/h13-16,18-19H,3-12H2,1-2H3/t13?,14-,15-,16+,19-,20+,21-/m1/s1
InChIKeyDLBLOXCLRPAGOZ-DFFVJMKGSA-N
MW338.48 g/mol
LogP5.87
Rot. Bonds2

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

(8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one (PubChem CID 154385964) has the molecular formula C21H32F2O and a molecular weight of 338.48 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one.

Molecular Properties

Compound Name(8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
PubChem CID154385964
Molecular FormulaC21H32F2O
Molecular Weight338.48 g/mol
Exact Mass338.24
IUPAC Name(8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1C(=O)C[C@@H]2CC(F)F
InChIInChI=1S/C21H32F2O/c1-20-9-4-3-5-13(20)6-7-15-16(20)8-10-21(2)14(12-18(22)23)11-17(24)19(15)21/h13-16,18-19H,3-12H2,1-2H3/t13?,14-,15-,16+,19-,20+,21-/m1/s1
InChIKeyDLBLOXCLRPAGOZ-DFFVJMKGSA-N
XLogP5.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(8R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
CID 67727442
(8R,9S,10S,13S,14S,17R)-17-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 10626746
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 632781
acetic acid;(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 175760468
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57189301
(5R,8R,9S,10S,13S,14S)-15-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154182860
(5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
CID 164822332
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284042
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 174877523

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one?
The IUPAC name of (8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one (CID 154385964) is (8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one.
What is the SMILES notation for (8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one?
The canonical SMILES for (8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one is C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]1C(=O)C[C@@H]2CC(F)F.
What is the InChIKey of (8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one?
The InChIKey is DLBLOXCLRPAGOZ-DFFVJMKGSA-N. The full InChI is InChI=1S/C21H32F2O/c1-20-9-4-3-5-13(20)6-7-15-16(20)8-10-21(2)14(12-18(22)23)11-17(24)19(15)21/h13-16,18-19H,3-12H2,1-2H3/t13?,14-,15-,16+,19-,20+,21-/m1/s1.
What are the key properties of (8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one?
(8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one has a molecular weight of 338.48 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13R,14S,17R)-17-(2,2-difluoroethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one is sourced from PubChem (CID 154385964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).