[(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H49BrO3 — CID 100974560

About [(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 100974560) has the molecular formula C29H49BrO3 and a molecular weight of 525.61 g/mol. Its IUPAC name is [(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 100974560
• Molecular Formula: C29H49BrO3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 524.29
• IUPAC Name: [(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CCCCCCCC[C@H]1CC[C@H]2[C@@H]3C[C@@](O)(Br)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H49BrO3/c1-5-6-7-8-9-10-11-21-12-13-24-23-19-29(30,32)26-18-22(33-20(2)31)14-16-28(26,4)25(23)15-17-27(21,24)3/h21-26,32H,5-19H2,1-4H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-/m0/s1
• InChIKey: QPURKDFNRAOZDN-BZKQKKKKSA-N
• XLogP: 8.02
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
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 [(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 100974560) is [(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3C[C@@](O)(Br)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is QPURKDFNRAOZDN-BZKQKKKKSA-N. The full InChI is InChI=1S/C29H49BrO3/c1-5-6-7-8-9-10-11-21-12-13-24-23-19-29(30,32)26-18-22(33-20(2)31)14-16-28(26,4)25(23)15-17-27(21,24)3/h21-26,32H,5-19H2,1-4H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-/m0/s1.

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

[(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 525.61 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 100974560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).