2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile

C99H153BrF4N5O8P — CID 163414780

About 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile

2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile (PubChem CID 163414780) has the molecular formula C99H153BrF4N5O8P and a molecular weight of 1728.21 g/mol. Its IUPAC name is 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile
• PubChem CID: 163414780
• Molecular Formula: C99H153BrF4N5O8P
• Molecular Weight: 1728.21 g/mol
• Exact Mass: 1726.06
• IUPAC Name: 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@](C)(O)CC[C@]4(CF)[C@H]3CC[C@]12C.CC(O)C1CC[C@H]2[C@@H]3CCC4C[C@](C)(O)CC[C@]4(CF)[C@H]3CC[C@]12C.CPC.C[C@@]1(O)CC[C@@]2(CF)C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.C[C@@]1(O)CC[C@@]2(CF)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)Cn5cc(C#N)cn5)[C@@]4(C)CC[C@@H]32)C1.N#CC1=CCN=C1
• InChI: InChI=1S/C26H36FN3O2.C22H34BrFO2.C22H37FO2.C22H35FO2.C5H4N2.C2H7P/c1-24(32)9-10-26(16-27)18(11-24)3-4-19-20-5-6-22(25(20,2)8-7-21(19)26)23(31)15-30-14-17(12-28)13-29-30;1-20(26)9-10-22(13-24)14(11-20)3-4-15-16-5-6-18(19(25)12-23)21(16,2)8-7-17(15)22;2*1-14(24)17-6-7-18-16-5-4-15-12-20(2,25)10-11-22(15,13-23)19(16)8-9-21(17,18)3;6-3-5-1-2-7-4-5;1-3-2/h13-14,18-22,32H,3-11,15-16H2,1-2H3;14-18,26H,3-13H2,1-2H3;14-19,24-25H,4-13H2,1-3H3;15-19,25H,4-13H2,1-3H3;1,4H,2H2;3H,1-2H3/t18-,19+,20+,21+,22-,24-,25+,26-;14?,15-,16-,17-,18+,20+,21-,22+;14?,15?,16-,17?,18-,19-,20+,21+,22+;15?,16-,17+,18-,19-,20+,21+,22+;;/m1000../s1
• InChIKey: ADLSRXXMGBDZHO-MYLFKPDQSA-N
• XLogP: 21.10
• TPSA: 230.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.21
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile?

The IUPAC name of 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile (CID 163414780) is 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile.

What is the SMILES notation for 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile?

The canonical SMILES for 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@](C)(O)CC[C@]4(CF)[C@H]3CC[C@]12C.CC(O)C1CC[C@H]2[C@@H]3CCC4C[C@](C)(O)CC[C@]4(CF)[C@H]3CC[C@]12C.CPC.C[C@@]1(O)CC[C@@]2(CF)C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.C[C@@]1(O)CC[C@@]2(CF)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)Cn5cc(C#N)cn5)[C@@]4(C)CC[C@@H]32)C1.N#CC1=CCN=C1.

What is the InChIKey of 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile?

The InChIKey is ADLSRXXMGBDZHO-MYLFKPDQSA-N. The full InChI is InChI=1S/C26H36FN3O2.C22H34BrFO2.C22H37FO2.C22H35FO2.C5H4N2.C2H7P/c1-24(32)9-10-26(16-27)18(11-24)3-4-19-20-5-6-22(25(20,2)8-7-21(19)26)23(31)15-30-14-17(12-28)13-29-30;1-20(26)9-10-22(13-24)14(11-20)3-4-15-16-5-6-18(19(25)12-23)21(16,2)8-7-17(15)22;2*1-14(24)17-6-7-18-16-5-4-15-12-20(2,25)10-11-22(15,13-23)19(16)8-9-21(17,18)3;6-3-5-1-2-7-4-5;1-3-2/h13-14,18-22,32H,3-11,15-16H2,1-2H3;14-18,26H,3-13H2,1-2H3;14-19,24-25H,4-13H2,1-3H3;15-19,25H,4-13H2,1-3H3;1,4H,2H2;3H,1-2H3/t18-,19+,20+,21+,22-,24-,25+,26-;14?,15-,16-,17-,18+,20+,21-,22+;14?,15?,16-,17?,18-,19-,20+,21+,22+;15?,16-,17+,18-,19-,20+,21+,22+;;/m1000../s1.

What are the key properties of 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile?

2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile has a molecular weight of 1728.21 g/mol, XLogP of 21.10, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;dimethylphosphane;1-[(3R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;(3R,8S,9S,10R,13S,14S)-10-(fluoromethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;2H-pyrrole-4-carbonitrile is sourced from PubChem (CID 163414780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).