(12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C21H34Br2 — CID 45043873

About (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 45043873) has the molecular formula C21H34Br2 and a molecular weight of 446.31 g/mol. Its IUPAC name is (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 45043873
• Molecular Formula: C21H34Br2
• Molecular Weight: 446.31 g/mol
• Exact Mass: 444.10
• IUPAC Name: (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCC1CCC2C3CCC4CCCCC4(C)C3C(Br)[C@H](Br)C12C
• InChI: InChI=1S/C21H34Br2/c1-4-13-9-11-16-15-10-8-14-7-5-6-12-20(14,2)17(15)18(22)19(23)21(13,16)3/h13-19H,4-12H2,1-3H3/t13?,14?,15?,16?,17?,18?,19-,20?,21?/m0/s1
• InChIKey: WYNYTPSUJSFJAQ-VCWWRHLISA-N
• XLogP: 7.19
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.31
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 45043873) is (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CCC1CCC2C3CCC4CCCCC4(C)C3C(Br)[C@H](Br)C12C.

What is the InChIKey of (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is WYNYTPSUJSFJAQ-VCWWRHLISA-N. The full InChI is InChI=1S/C21H34Br2/c1-4-13-9-11-16-15-10-8-14-7-5-6-12-20(14,2)17(15)18(22)19(23)21(13,16)3/h13-19H,4-12H2,1-3H3/t13?,14?,15?,16?,17?,18?,19-,20?,21?/m0/s1.

What are the key properties of (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 446.31 g/mol, XLogP of 7.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 45043873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).