2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane

C55H96BrNO6S2 — CID 158215946

About 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane

2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane (PubChem CID 158215946) has the molecular formula C55H96BrNO6S2 and a molecular weight of 1011.41 g/mol. Its IUPAC name is 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane.

Molecular Properties

• Compound Name: 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane
• PubChem CID: 158215946
• Molecular Formula: C55H96BrNO6S2
• Molecular Weight: 1011.41 g/mol
• Exact Mass: 1009.59
• IUPAC Name: 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane
• SMILES: C1CCOCC1.CS.CS.C[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C[C@]1(C)O.C[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4CCOCC4)CC[C@@H]32)C[C@]1(C)O
• InChI: InChI=1S/C26H43NO3.C22H35BrO2.C5H10O.2CH4S/c1-17-14-21-18(15-26(17,3)29)4-5-20-19(21)8-9-25(2)22(20)6-7-23(25)24(28)16-27-10-12-30-13-11-27;1-13-10-17-14(11-22(13,3)25)4-5-16-15(17)8-9-21(2)18(16)6-7-19(21)20(24)12-23;1-2-4-6-5-3-1;2*1-2/h17-23,29H,4-16H2,1-3H3;13-19,25H,4-12H2,1-3H3;1-5H2;2*2H,1H3/t17-,18-,19-,20+,21-,22-,23+,25-,26-;13-,14-,15-,16+,17-,18-,19+,21-,22-;;;/m00.../s1
• InChIKey: GCQKFSNZZRHXFI-ZJOKLITFSA-N
• XLogP: 11.65
• TPSA: 96.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.41
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane?

The IUPAC name of 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane (CID 158215946) is 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane.

What is the SMILES notation for 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane?

The canonical SMILES for 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane is C1CCOCC1.CS.CS.C[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C[C@]1(C)O.C[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4CCOCC4)CC[C@@H]32)C[C@]1(C)O.

What is the InChIKey of 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane?

The InChIKey is GCQKFSNZZRHXFI-ZJOKLITFSA-N. The full InChI is InChI=1S/C26H43NO3.C22H35BrO2.C5H10O.2CH4S/c1-17-14-21-18(15-26(17,3)29)4-5-20-19(21)8-9-25(2)22(20)6-7-23(25)24(28)16-27-10-12-30-13-11-27;1-13-10-17-14(11-22(13,3)25)4-5-16-15(17)8-9-21(2)18(16)6-7-19(21)20(24)12-23;1-2-4-6-5-3-1;2*1-2/h17-23,29H,4-16H2,1-3H3;13-19,25H,4-12H2,1-3H3;1-5H2;2*2H,1H3/t17-,18-,19-,20+,21-,22-,23+,25-,26-;13-,14-,15-,16+,17-,18-,19+,21-,22-;;;/m00.../s1.

What are the key properties of 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane?

2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane has a molecular weight of 1011.41 g/mol, XLogP of 11.65, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;methanethiol;oxane is sourced from PubChem (CID 158215946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).