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

C19H30Br2O — CID 154179210

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

(8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 154179210) has the molecular formula C19H30Br2O and a molecular weight of 434.26 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 154179210
• Molecular Formula: C19H30Br2O
• Molecular Weight: 434.26 g/mol
• Exact Mass: 432.07
• IUPAC Name: (8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4C(Br)CC(Br)C[C@@]43C)[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C19H30Br2O/c1-18-8-7-14-12(13(18)5-6-17(18)22)3-4-15-16(21)9-11(20)10-19(14,15)2/h11-17,22H,3-10H2,1-2H3/t11?,12-,13-,14-,15?,16?,17-,18-,19+/m0/s1
• InChIKey: YXWNJGJYPDHSQL-HWUVEGHASA-N
• XLogP: 5.53
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.26
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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 (8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 154179210) is (8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for (8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@H]3[C@@H](CCC4C(Br)CC(Br)C[C@@]43C)[C@@H]1CC[C@@H]2O.

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

The InChIKey is YXWNJGJYPDHSQL-HWUVEGHASA-N. The full InChI is InChI=1S/C19H30Br2O/c1-18-8-7-14-12(13(18)5-6-17(18)22)3-4-15-16(21)9-11(20)10-19(14,15)2/h11-17,22H,3-10H2,1-2H3/t11?,12-,13-,14-,15?,16?,17-,18-,19+/m0/s1.

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

(8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 434.26 g/mol, XLogP of 5.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 154179210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).