(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C28H39BrO3 — CID 54423622

About (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 54423622) has the molecular formula C28H39BrO3 and a molecular weight of 503.52 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 54423622
• Molecular Formula: C28H39BrO3
• Molecular Weight: 503.52 g/mol
• Exact Mass: 502.21
• IUPAC Name: (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CC[C@@H]3c4cc(CCCCCBr)c(OC5CCCCO5)cc4CC[C@H]3[C@@H]1CCC2=O
• InChI: InChI=1S/C28H39BrO3/c1-28-14-13-21-22(24(28)11-12-26(28)30)10-9-19-18-25(32-27-8-4-6-16-31-27)20(17-23(19)21)7-3-2-5-15-29/h17-18,21-22,24,27H,2-16H2,1H3/t21-,22+,24-,27?,28-/m0/s1
• InChIKey: WCNPXFZBCVMANT-LTYJFUNVSA-N
• XLogP: 7.12
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 54423622) is (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4cc(CCCCCBr)c(OC5CCCCO5)cc4CC[C@H]3[C@@H]1CCC2=O.

What is the InChIKey of (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is WCNPXFZBCVMANT-LTYJFUNVSA-N. The full InChI is InChI=1S/C28H39BrO3/c1-28-14-13-21-22(24(28)11-12-26(28)30)10-9-19-18-25(32-27-8-4-6-16-31-27)20(17-23(19)21)7-3-2-5-15-29/h17-18,21-22,24,27H,2-16H2,1H3/t21-,22+,24-,27?,28-/m0/s1.

What are the key properties of (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 503.52 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 54423622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).