2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole

C60H101BrN4O8 — CID 161394067

About 2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole

2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole (PubChem CID 161394067) has the molecular formula C60H101BrN4O8 and a molecular weight of 1086.39 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole.

Molecular Properties

• Compound Name: 2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole
• PubChem CID: 161394067
• Molecular Formula: C60H101BrN4O8
• Molecular Weight: 1086.39 g/mol
• Exact Mass: 1084.68
• IUPAC Name: 2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole
• SMILES: C.C.CC(C)Oc1cn[nH]c1.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cc(OC(C)C)cn4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C29H46N2O4.C23H37BrO3.C6H10N2O.2CH4/c1-19(2)35-21-15-30-31(16-21)17-26(32)25-9-8-23-22-7-6-20-14-27(3,33)12-13-29(20,18-34-5)24(22)10-11-28(23,25)4;1-21(26)10-11-23(14-27-3)15(12-21)4-5-16-17-6-7-19(20(25)13-24)22(17,2)9-8-18(16)23;1-5(2)9-6-3-7-8-4-6;;/h15-16,19-20,22-25,33H,6-14,17-18H2,1-5H3;15-19,26H,4-14H2,1-3H3;3-5H,1-2H3,(H,7,8);2*1H4/t20-,22+,23+,24+,25-,27-,28+,29-;15-,16+,17+,18+,19-,21-,22+,23-;;;/m11.../s1
• InChIKey: VTJAECZKJOKTBK-YEZDPWDLSA-N
• XLogP: 12.73
• TPSA: 158.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.39
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole?

The IUPAC name of 2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole (CID 161394067) is 2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole.

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

The canonical SMILES for 2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole is C.C.CC(C)Oc1cn[nH]c1.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cc(OC(C)C)cn4)[C@@]3(C)CC[C@@H]12.

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

The InChIKey is VTJAECZKJOKTBK-YEZDPWDLSA-N. The full InChI is InChI=1S/C29H46N2O4.C23H37BrO3.C6H10N2O.2CH4/c1-19(2)35-21-15-30-31(16-21)17-26(32)25-9-8-23-22-7-6-20-14-27(3,33)12-13-29(20,18-34-5)24(22)10-11-28(23,25)4;1-21(26)10-11-23(14-27-3)15(12-21)4-5-16-17-6-7-19(20(25)13-24)22(17,2)9-8-18(16)23;1-5(2)9-6-3-7-8-4-6;;/h15-16,19-20,22-25,33H,6-14,17-18H2,1-5H3;15-19,26H,4-14H2,1-3H3;3-5H,1-2H3,(H,7,8);2*1H4/t20-,22+,23+,24+,25-,27-,28+,29-;15-,16+,17+,18+,19-,21-,22+,23-;;;/m11.../s1.

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

2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole has a molecular weight of 1086.39 g/mol, XLogP of 12.73, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-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,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone;methane;4-propan-2-yloxy-1H-pyrazole is sourced from PubChem (CID 161394067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).