2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C22H35BrO — CID 134180028

About 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 134180028) has the molecular formula C22H35BrO and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 134180028
• Molecular Formula: C22H35BrO
• Molecular Weight: 395.43 g/mol
• Exact Mass: 394.19
• IUPAC Name: 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC1CCC2C(CCC3C2CCC2(C)C3C[C@@H](C)C2C(=O)CBr)C1
• InChI: InChI=1S/C22H35BrO/c1-13-4-6-16-15(10-13)5-7-18-17(16)8-9-22(3)19(18)11-14(2)21(22)20(24)12-23/h13-19,21H,4-12H2,1-3H3/t13?,14-,15?,16?,17?,18?,19?,21?,22?/m1/s1
• InChIKey: CEJZCVMPNVQCHZ-QRSUIKEESA-N
• XLogP: 6.10
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 134180028) is 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC1CCC2C(CCC3C2CCC2(C)C3C[C@@H](C)C2C(=O)CBr)C1.

What is the InChIKey of 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is CEJZCVMPNVQCHZ-QRSUIKEESA-N. The full InChI is InChI=1S/C22H35BrO/c1-13-4-6-16-15(10-13)5-7-18-17(16)8-9-22(3)19(18)11-14(2)21(22)20(24)12-23/h13-19,21H,4-12H2,1-3H3/t13?,14-,15?,16?,17?,18?,19?,21?,22?/m1/s1.

What are the key properties of 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 395.43 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 134180028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).