About (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 159106094) has the molecular formula C106H152ClFN8O5
and a molecular weight of 1672.88 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
Frequently Asked Questions
What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 159106094) is (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is KDXGBFBLRYYOMX-SRFADHKDSA-N. The full InChI is InChI=1S/C29H40N2O.C26H35ClN2O.C26H40N2O2.C25H37FN2O/c1-20(18-31-16-15-30-19-31)26-7-8-27-25-6-5-22-17-29(32,13-9-21-3-4-21)14-11-23(22)24(25)10-12-28(26,27)2;1-18(16-29-14-13-28-17-29)23-5-6-24-22-4-3-19-15-26(30,11-12-27)10-8-20(19)21(22)7-9-25(23,24)2;1-18(15-28-13-12-27-17-28)23-6-7-24-22-5-4-19-14-26(29,16-30-3)11-9-20(19)21(22)8-10-25(23,24)2;1-17(14-28-12-11-27-16-28)22-5-6-23-21-4-3-18-13-25(29,15-26)10-8-19(18)20(21)7-9-24(22,23)2/h15-16,19,21-27,32H,1,3-8,10-12,14,17-18H2,2H3;13-14,17,19-24,30H,1,3-10,15-16H2,2H3;12-13,17,19-24,29H,1,4-11,14-16H2,2-3H3;11-12,16,18-23,29H,1,3-10,13-15H2,2H3/t22-,23+,24-,25-,26-,27+,28-,29-;19-,20+,21-,22-,23-,24+,25-,26+;19-,20+,21-,22-,23-,24+,25-,26-;18-,19+,20-,21-,22-,23+,24-,25-/m1111/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 1672.88 g/mol, XLogP of 21.99, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S,17S)-17-(3-imidazol-1-ylprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 159106094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).