About [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane
[2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane (PubChem CID 158505029) has the molecular formula C131H169F7O20
and a molecular weight of 2196.76 g/mol. Its IUPAC name is [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane.
Frequently Asked Questions
What is the IUPAC name of [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane?
The IUPAC name of [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane (CID 158505029) is [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane.
What is the SMILES notation for [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane?
The canonical SMILES for [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane is C.CC(=O)OCC(=O)[C@@]1(C)[C@H](C2CCC2)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C.CC(=O)OCC(=O)[C@@]1(O)[C@H](C2CCCCC2)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C.CC(=O)OCC(=O)[C@H]1[C@H](C(F)(F)C(F)(F)F)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C.CC(F)(F)[C@@H]1CC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(C)C(=O)CO.C[C@]12CCC(=O)C=C1CCC1C2=CC[C@@]2(C)C1C[C@@H](C1CC1)[C@]2(O)C(=O)CO.
What is the InChIKey of [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane?
The InChIKey is HKJBIEZSVDAPBV-AYQFHGONSA-N. The full InChI is InChI=1S/C29H38O5.C28H36O4.C25H27F5O4.C24H32F2O3.C24H32O4.CH4/c1-18(30)34-17-26(32)29(33)24(19-7-5-4-6-8-19)16-25-22-10-9-20-15-21(31)11-13-27(20,2)23(22)12-14-28(25,29)3;1-17(29)32-16-25(31)28(4)23(18-6-5-7-18)15-24-21-9-8-19-14-20(30)10-12-26(19,2)22(21)11-13-27(24,28)3;1-13(31)34-12-20(33)21-19(24(26,27)25(28,29)30)11-18-16-5-4-14-10-15(32)6-8-22(14,2)17(16)7-9-23(18,21)3;1-21-9-7-15(28)11-14(21)5-6-16-17(21)8-10-22(2)18(16)12-19(24(4,25)26)23(22,3)20(29)13-27;1-22-9-7-16(26)11-15(22)5-6-17-18(22)8-10-23(2)20(17)12-19(14-3-4-14)24(23,28)21(27)13-25;/h11-13,15,19,22,24-25,33H,4-10,14,16-17H2,1-3H3;10-12,14,18,21,23-24H,5-9,13,15-16H2,1-4H3;6-8,10,16,18-19,21H,4-5,9,11-12H2,1-3H3;8,11,16,18-19,27H,5-7,9-10,12-13H2,1-4H3;8,11,14,17,19-20,25,28H,3-7,9-10,12-13H2,1-2H3;1H4/t22?,24-,25?,27-,28-,29-;21?,23-,24?,26-,27-,28+;16?,18?,19-,21-,22+,23+;16?,18?,19-,21+,22+,23-;17?,19-,20?,22-,23-,24-;/m00110./s1.
What are the key properties of [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane?
[2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane has a molecular weight of 2196.76 g/mol, XLogP of 24.54, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(10S,13S,16S,17S)-16-cyclobutyl-10,13,17-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10S,13S,16S,17R)-16-cyclohexyl-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16S,17R)-16-cyclopropyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;(10S,13S,16R,17S)-16-(1,1-difluoroethyl)-17-(2-hydroxyacetyl)-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one;[2-[(10S,13S,16R,17S)-10,13-dimethyl-3-oxo-16-(1,1,2,2,2-pentafluoroethyl)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;methane is sourced from PubChem (CID 158505029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).