[(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

C21H25F3O3 — CID 57003454

IUPAC[(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CC[C@@H]3[C@@H](CC=C4CC(OC(=O)C(F)(F)F)CC[C@@]43C)C1=CCC2=O
InChIInChI=1S/C21H25F3O3/c1-19-9-7-13(27-18(26)21(22,23)24)11-12(19)3-4-14-15-5-6-17(25)20(15,2)10-8-16(14)19/h3,5,13-14,16H,4,6-11H2,1-2H3/t13?,14-,16+,19-,20-/m0/s1
InChIKeyHNNSLKMYNQNJIC-IFOUVORSSA-N
MW382.42 g/mol
LogP4.91
Rot. Bonds1

About [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

[(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (PubChem CID 57003454) has the molecular formula C21H25F3O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
PubChem CID57003454
Molecular FormulaC21H25F3O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name[(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12CC[C@@H]3[C@@H](CC=C4CC(OC(=O)C(F)(F)F)CC[C@@]43C)C1=CCC2=O
InChIInChI=1S/C21H25F3O3/c1-19-9-7-13(27-18(26)21(22,23)24)11-12(19)3-4-14-15-5-6-17(25)20(15,2)10-8-16(14)19/h3,5,13-14,16H,4,6-11H2,1-2H3/t13?,14-,16+,19-,20-/m0/s1
InChIKeyHNNSLKMYNQNJIC-IFOUVORSSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 99572059
[(3S,10R,13S,17R)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91749023
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 2,2,3,3,3-pentafluoropropanoate
CID 91740074
[17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91701331
1-[(3S,8R,9S,10R,13R,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67434958
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91700844
[(8R,9S,10R,13S,14S,16Z)-16-(1-acetyloxy-2,2,2-trifluoroethylidene)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 21157494
[(3S,8R,9S,10R,13S,14S,16Z)-16-(1-acetyloxy-2,2,2-trifluoroethylidene)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 92856181
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R,13S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22869935
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 627353

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (CID 57003454) is [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is C[C@]12CC[C@@H]3[C@@H](CC=C4CC(OC(=O)C(F)(F)F)CC[C@@]43C)C1=CCC2=O.
What is the InChIKey of [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is HNNSLKMYNQNJIC-IFOUVORSSA-N. The full InChI is InChI=1S/C21H25F3O3/c1-19-9-7-13(27-18(26)21(22,23)24)11-12(19)3-4-14-15-5-6-17(25)20(15,2)10-8-16(14)19/h3,5,13-14,16H,4,6-11H2,1-2H3/t13?,14-,16+,19-,20-/m0/s1.
What are the key properties of [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?
[(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 382.42 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57003454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).