About (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 161154452) has the molecular formula C103H155N9O7S
and a molecular weight of 1663.50 g/mol. Its IUPAC name is (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-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,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-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,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 161154452) is (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-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,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-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,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1cc(C#N)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1cc(S(C)(=O)=O)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1cccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1cccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is UPCMCSFOJOVONL-RLIDGGLHSA-N. The full InChI is InChI=1S/C26H37N3O.C26H40N2O3S.C26H40N2O2.C25H38N2O/c1-17(15-29-16-18(13-27)14-28-29)23-6-7-24-22-5-4-19-12-25(2,30)10-8-20(19)21(22)9-11-26(23,24)3;1-17(15-28-16-19(14-27-28)32(4,30)31)23-7-8-24-22-6-5-18-13-25(2,29)11-9-20(18)21(22)10-12-26(23,24)3;1-18(16-28-14-4-13-27-28)23-7-8-24-22-6-5-19-15-26(29,17-30-3)12-10-20(19)21(22)9-11-25(23,24)2;1-17(16-27-14-4-13-26-27)22-7-8-23-21-6-5-18-15-24(2,28)11-9-19(18)20(21)10-12-25(22,23)3/h14,16,19-24,30H,1,4-12,15H2,2-3H3;14,16,18,20-24,29H,1,5-13,15H2,2-4H3;4,13-14,19-24,29H,1,5-12,15-17H2,2-3H3;4,13-14,18-23,28H,1,5-12,15-16H2,2-3H3/t19-,20-,21+,22+,23+,24-,25+,26+;18-,20-,21+,22+,23+,24-,25+,26+;19-,20-,21+,22+,23+,24-,25+,26+;18-,19-,20+,21+,22+,23-,24+,25+/m0000/s1.
What are the key properties of (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-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 1663.50 g/mol, XLogP of 20.74, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-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 161154452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).