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

C23H26Cl4O3 — CID 18641250

IUPAC[(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C#CCl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C23H26Cl4O3/c1-20-8-5-15(28)13-14(20)3-4-16-17(20)6-9-21(2)18(16)7-10-22(21,11-12-24)30-19(29)23(25,26)27/h13,16-18H,3-10H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
InChIKeyFJLZSZYFGDTWEF-WNHSNXHDSA-N
MW492.27 g/mol
LogP6.37
Rot. Bonds1

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

[(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate (PubChem CID 18641250) has the molecular formula C23H26Cl4O3 and a molecular weight of 492.27 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate
PubChem CID18641250
Molecular FormulaC23H26Cl4O3
Molecular Weight492.27 g/mol
Exact Mass490.06
IUPAC Name[(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C#CCl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C23H26Cl4O3/c1-20-8-5-15(28)13-14(20)3-4-16-17(20)6-9-21(2)18(16)7-10-22(21,11-12-24)30-19(29)23(25,26)27/h13,16-18H,3-10H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
InChIKeyFJLZSZYFGDTWEF-WNHSNXHDSA-N
XLogP6.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.27
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-17-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124903318
(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,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate
CID 88673704
[(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
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
CID 13051293
(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 14680111
(17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate
CID 22976390
(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]phenanthrene-17-carbonitrile
CID 163028332
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate (CID 18641250) is [(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C#CCl)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate?
The InChIKey is FJLZSZYFGDTWEF-WNHSNXHDSA-N. The full InChI is InChI=1S/C23H26Cl4O3/c1-20-8-5-15(28)13-14(20)3-4-16-17(20)6-9-21(2)18(16)7-10-22(21,11-12-24)30-19(29)23(25,26)27/h13,16-18H,3-10H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate?
[(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate has a molecular weight of 492.27 g/mol, XLogP of 6.37, 1 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-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 18641250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).