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

C52H87BrN2O6S2W2- — CID 159915989

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

2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-) (PubChem CID 159915989) has the molecular formula C52H87BrN2O6S2W2- and a molecular weight of 1347.99 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-).

Molecular Properties

• Compound Name: 2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-)
• PubChem CID: 159915989
• Molecular Formula: C52H87BrN2O6S2W2-
• Molecular Weight: 1347.99 g/mol
• Exact Mass: 1346.42
• IUPAC Name: 2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-)
• SMILES: C1COCCN1.CC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.CC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4CCOCC4)CC[C@@H]32)C1.S=[W-].S=[W]
• InChI: InChI=1S/C26H43NO3.C22H35BrO2.C4H9NO.2S.2W/c1-3-26(29)11-9-19-18(16-26)4-5-21-20(19)8-10-25(2)22(21)6-7-23(25)24(28)17-27-12-14-30-15-13-27;1-3-22(25)11-9-15-14(12-22)4-5-17-16(15)8-10-21(2)18(17)6-7-19(21)20(24)13-23;1-3-6-4-2-5-1;;;;/h18-23,29H,3-17H2,1-2H3;14-19,25H,3-13H2,1-2H3;5H,1-4H2;;;;/q;;;;;;-1/t18-,19-,20+,21+,22-,23+,25-,26+;14-,15-,16+,17+,18-,19+,21-,22+;;;;;/m00...../s1
• InChIKey: NKWQLBGVJRJRBX-RZESQMBKSA-N
• XLogP: 10.56
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.99
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-)?

The IUPAC name of 2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-) (CID 159915989) is 2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-).

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

The canonical SMILES for 2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-) is C1COCCN1.CC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.CC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4CCOCC4)CC[C@@H]32)C1.S=[W-].S=[W].

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

The InChIKey is NKWQLBGVJRJRBX-RZESQMBKSA-N. The full InChI is InChI=1S/C26H43NO3.C22H35BrO2.C4H9NO.2S.2W/c1-3-26(29)11-9-19-18(16-26)4-5-21-20(19)8-10-25(2)22(21)6-7-23(25)24(28)17-27-12-14-30-15-13-27;1-3-22(25)11-9-15-14(12-22)4-5-17-16(15)8-10-21(2)18(17)6-7-19(21)20(24)13-23;1-3-6-4-2-5-1;;;;/h18-23,29H,3-17H2,1-2H3;14-19,25H,3-13H2,1-2H3;5H,1-4H2;;;;/q;;;;;;-1/t18-,19-,20+,21+,22-,23+,25-,26+;14-,15-,16+,17+,18-,19+,21-,22+;;;;;/m00...../s1.

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

2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-) has a molecular weight of 1347.99 g/mol, XLogP of 10.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-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;morpholine;sulfanylidenetungsten;sulfanylidenetungsten(1-) is sourced from PubChem (CID 159915989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).