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

C21H34Br2O — CID 154349572

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

(3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 154349572) has the molecular formula C21H34Br2O and a molecular weight of 462.31 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 154349572
• Molecular Formula: C21H34Br2O
• Molecular Weight: 462.31 g/mol
• Exact Mass: 460.10
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3CC(Br)C4(Br)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H34Br2O/c1-4-13-5-6-16-15-11-18(22)21(23)12-14(24)7-10-20(21,3)17(15)8-9-19(13,16)2/h13-18,24H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18?,19+,20+,21?/m0/s1
• InChIKey: SMLXBFXBPDHVNT-WORUYPCXSA-N
• XLogP: 6.31
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.31
LogP ≤ 5	6.31
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 (3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 154349572) is (3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC[C@H]1CC[C@H]2[C@@H]3CC(Br)C4(Br)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is SMLXBFXBPDHVNT-WORUYPCXSA-N. The full InChI is InChI=1S/C21H34Br2O/c1-4-13-5-6-16-15-11-18(22)21(23)12-14(24)7-10-20(21,3)17(15)8-9-19(13,16)2/h13-18,24H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18?,19+,20+,21?/m0/s1.

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

(3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 462.31 g/mol, XLogP of 6.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17S)-5,6-dibromo-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 154349572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).