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

C19H31BrO — CID 18637640

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

(5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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 18637640) has the molecular formula C19H31BrO and a molecular weight of 355.36 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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: (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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: 18637640
• Molecular Formula: C19H31BrO
• Molecular Weight: 355.36 g/mol
• Exact Mass: 354.16
• IUPAC Name: (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](Br)C[C@@H]12
• InChI: InChI=1S/C19H31BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h12-17,21H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,18+,19+/m1/s1
• InChIKey: BOXDKSWYVUCBAX-NMIHNWPRSA-N
• XLogP: 5.15
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.36
LogP ≤ 5	5.15
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 (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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 (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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 18637640) is (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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 (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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 (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](Br)C[C@@H]12.

What is the InChIKey of (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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 BOXDKSWYVUCBAX-NMIHNWPRSA-N. The full InChI is InChI=1S/C19H31BrO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h12-17,21H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,18+,19+/m1/s1.

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

(5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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 355.36 g/mol, XLogP of 5.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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 18637640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).