[(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C22H33BrO3 — CID 67872141

About [(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 67872141) has the molecular formula C22H33BrO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 67872141
• Molecular Formula: C22H33BrO3
• Molecular Weight: 425.41 g/mol
• Exact Mass: 424.16
• IUPAC Name: [(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)OC1(C)CC[C@H]2[C@@H]3CCC4CC(=O)C(Br)C[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C22H33BrO3/c1-13(24)26-22(4)10-8-17-15-6-5-14-11-19(25)18(23)12-20(14,2)16(15)7-9-21(17,22)3/h14-18H,5-12H2,1-4H3/t14?,15-,16-,17+,18?,20+,21+,22?/m1/s1
• InChIKey: LDGJOYFDOTYAMG-LZRRSYLNSA-N
• XLogP: 5.29
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.41
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 67872141) is [(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

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

The canonical SMILES for [(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1(C)CC[C@H]2[C@@H]3CCC4CC(=O)C(Br)C[C@]4(C)[C@@H]3CC[C@@]21C.

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

The InChIKey is LDGJOYFDOTYAMG-LZRRSYLNSA-N. The full InChI is InChI=1S/C22H33BrO3/c1-13(24)26-22(4)10-8-17-15-6-5-14-11-19(25)18(23)12-20(14,2)16(15)7-9-21(17,22)3/h14-18H,5-12H2,1-4H3/t14?,15-,16-,17+,18?,20+,21+,22?/m1/s1.

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

[(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 425.41 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 67872141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).