2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile

C86H143BrN6O10 — CID 159004008

About 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile

2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile (PubChem CID 159004008) has the molecular formula C86H143BrN6O10 and a molecular weight of 1501.03 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile
• PubChem CID: 159004008
• Molecular Formula: C86H143BrN6O10
• Molecular Weight: 1501.03 g/mol
• Exact Mass: 1499.00
• IUPAC Name: 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile
• SMILES: C.C.C.CCOC[C@@]1(O)CC[C@@]2(CC)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CBr)[C@@]4(C)CC[C@@H]32)C1.CCOC[C@@]1(O)CC[C@@]2(CC)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)Cn5cc(C#N)cn5)C4CC[C@@H]32)C1.CCOC[C@@]1(O)CC[C@@]2(CC)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.CO.N#Cc1cn[nH]c1
• InChI: InChI=1S/C28H41N3O3.C25H41BrO3.C25H42O3.C4H3N3.CH4O.3CH4/c1-3-28-12-11-27(33,18-34-4-2)13-20(28)5-6-23-21-7-8-24(22(21)9-10-25(23)28)26(32)17-31-16-19(14-29)15-30-31;1-4-25-13-12-24(28,16-29-5-2)14-17(25)6-7-18-19-8-9-21(22(27)15-26)23(19,3)11-10-20(18)25;1-5-25-14-13-24(27,16-28-6-2)15-18(25)7-8-19-21-10-9-20(17(3)26)23(21,4)12-11-22(19)25;5-1-4-2-6-7-3-4;1-2;;;/h15-16,20-25,33H,3-13,17-18H2,1-2H3;17-21,28H,4-16H2,1-3H3;18-22,27H,5-16H2,1-4H3;2-3H,(H,6,7);2H,1H3;3*1H4/t20-,21-,22?,23+,24+,25+,27-,28+;17-,18+,19+,20+,21-,23+,24-,25+;18-,19+,20-,21+,22+,23-,24-,25+;;;;;/m111...../s1
• InChIKey: JRROEUSRDAZTHT-URIJJSLMSA-N
• XLogP: 17.71
• TPSA: 253.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.03
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile?

The IUPAC name of 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile (CID 159004008) is 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile?

The canonical SMILES for 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile is C.C.C.CCOC[C@@]1(O)CC[C@@]2(CC)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CBr)[C@@]4(C)CC[C@@H]32)C1.CCOC[C@@]1(O)CC[C@@]2(CC)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)Cn5cc(C#N)cn5)C4CC[C@@H]32)C1.CCOC[C@@]1(O)CC[C@@]2(CC)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.CO.N#Cc1cn[nH]c1.

What is the InChIKey of 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile?

The InChIKey is JRROEUSRDAZTHT-URIJJSLMSA-N. The full InChI is InChI=1S/C28H41N3O3.C25H41BrO3.C25H42O3.C4H3N3.CH4O.3CH4/c1-3-28-12-11-27(33,18-34-4-2)13-20(28)5-6-23-21-7-8-24(22(21)9-10-25(23)28)26(32)17-31-16-19(14-29)15-30-31;1-4-25-13-12-24(28,16-29-5-2)14-17(25)6-7-18-19-8-9-21(22(27)15-26)23(19,3)11-10-20(18)25;1-5-25-14-13-24(27,16-28-6-2)15-18(25)7-8-19-21-10-9-20(17(3)26)23(21,4)12-11-22(19)25;5-1-4-2-6-7-3-4;1-2;;;/h15-16,20-25,33H,3-13,17-18H2,1-2H3;17-21,28H,4-16H2,1-3H3;18-22,27H,5-16H2,1-4H3;2-3H,(H,6,7);2H,1H3;3*1H4/t20-,21-,22?,23+,24+,25+,27-,28+;17-,18+,19+,20+,21-,23+,24-,25+;18-,19+,20-,21+,22+,23-,24-,25+;;;;;/m111...../s1.

What are the key properties of 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile?

2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile has a molecular weight of 1501.03 g/mol, XLogP of 17.71, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-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,10S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 159004008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).