(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C23H28BrF3O3 — CID 88631572

IUPAC(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C(=O)CBr)C(=O)C(F)(F)F
InChIInChI=1S/C23H28BrF3O3/c1-20-8-5-14(28)11-13(20)3-4-15-16(20)6-9-21(2)17(15)7-10-22(21,18(29)12-24)19(30)23(25,26)27/h11,15-17H,3-10,12H2,1-2H3/t15-,16+,17+,20+,21+,22-/m1/s1
InChIKeyNWSIPSKBPRONLV-XMMAIYDSSA-N
MW489.37 g/mol
LogP5.60
Rot. Bonds3

About (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 88631572) has the molecular formula C23H28BrF3O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID88631572
Molecular FormulaC23H28BrF3O3
Molecular Weight489.37 g/mol
Exact Mass488.12
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C(=O)CBr)C(=O)C(F)(F)F
InChIInChI=1S/C23H28BrF3O3/c1-20-8-5-14(28)11-13(20)3-4-15-16(20)6-9-21(2)17(15)7-10-22(21,18(29)12-24)19(30)23(25,26)27/h11,15-17H,3-10,12H2,1-2H3/t15-,16+,17+,20+,21+,22-/m1/s1
InChIKeyNWSIPSKBPRONLV-XMMAIYDSSA-N
XLogP5.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-acetyl-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45357847
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
17-(2-hydroxyacetyl)-10,13-dimethyl-17-[(2-methylpropan-2-yl)oxy]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139474238
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
2-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylacetamide
CID 7076631
2-[2-[(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylacetamide
CID 11872857
methyl 2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
CID 70368355
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate
CID 172970134
17-hydroxy-17-(2-hydroxyethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53461854
methyl 17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 530049

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 88631572) is (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C(=O)CBr)C(=O)C(F)(F)F.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NWSIPSKBPRONLV-XMMAIYDSSA-N. The full InChI is InChI=1S/C23H28BrF3O3/c1-20-8-5-14(28)11-13(20)3-4-15-16(20)6-9-21(2)17(15)7-10-22(21,18(29)12-24)19(30)23(25,26)27/h11,15-17H,3-10,12H2,1-2H3/t15-,16+,17+,20+,21+,22-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 489.37 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88631572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).