2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol

C53H85BrN4O6 — CID 161084640

About 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol

2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol (PubChem CID 161084640) has the molecular formula C53H85BrN4O6 and a molecular weight of 954.19 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol.

Molecular Properties

• Compound Name: 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol
• PubChem CID: 161084640
• Molecular Formula: C53H85BrN4O6
• Molecular Weight: 954.19 g/mol
• Exact Mass: 952.57
• IUPAC Name: 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol
• SMILES: C.C[C@@]1(O)CC[C@@]2(C)[C@@H](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(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(CO)cn4)CC[C@@H]32)C1.OCc1cn[nH]c1
• InChI: InChI=1S/C26H40N2O3.C22H35BrO2.C4H6N2O.CH4/c1-24(31)10-11-25(2)18(12-24)4-5-19-20-6-7-22(26(20,3)9-8-21(19)25)23(30)15-28-14-17(16-29)13-27-28;1-20(25)10-11-21(2)14(12-20)4-5-15-16-6-7-18(19(24)13-23)22(16,3)9-8-17(15)21;7-3-4-1-5-6-2-4;/h13-14,18-22,29,31H,4-12,15-16H2,1-3H3;14-18,25H,4-13H2,1-3H3;1-2,7H,3H2,(H,5,6);1H4/t18-,19-,20-,21-,22+,24+,25-,26-;14-,15-,16-,17-,18+,20+,21-,22-;;/m00../s1
• InChIKey: UGIOJOMWKZYVCB-YHLRHHTKSA-N
• XLogP: 10.25
• TPSA: 161.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.19
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol?

The IUPAC name of 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol (CID 161084640) is 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol.

What is the SMILES notation for 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol?

The canonical SMILES for 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol is C.C[C@@]1(O)CC[C@@]2(C)[C@@H](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(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(CO)cn4)CC[C@@H]32)C1.OCc1cn[nH]c1.

What is the InChIKey of 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol?

The InChIKey is UGIOJOMWKZYVCB-YHLRHHTKSA-N. The full InChI is InChI=1S/C26H40N2O3.C22H35BrO2.C4H6N2O.CH4/c1-24(31)10-11-25(2)18(12-24)4-5-19-20-6-7-22(26(20,3)9-8-21(19)25)23(30)15-28-14-17(16-29)13-27-28;1-20(25)10-11-21(2)14(12-20)4-5-15-16-6-7-18(19(24)13-23)22(16,3)9-8-17(15)21;7-3-4-1-5-6-2-4;/h13-14,18-22,29,31H,4-12,15-16H2,1-3H3;14-18,25H,4-13H2,1-3H3;1-2,7H,3H2,(H,5,6);1H4/t18-,19-,20-,21-,22+,24+,25-,26-;14-,15-,16-,17-,18+,20+,21-,22-;;/m00../s1.

What are the key properties of 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol?

2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol has a molecular weight of 954.19 g/mol, XLogP of 10.25, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane;1H-pyrazol-4-ylmethanol is sourced from PubChem (CID 161084640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).