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

C31H47BrF2O5 — CID 13189277

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

[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 13189277) has the molecular formula C31H47BrF2O5 and a molecular weight of 617.61 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 13189277
• Molecular Formula: C31H47BrF2O5
• Molecular Weight: 617.61 g/mol
• Exact Mass: 616.26
• IUPAC Name: [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC2=CC(Br)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(F)(F)C(C)(C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
• InChI: InChI=1S/C31H47BrF2O5/c1-17(10-13-31(33,34)28(4,5)37)22-8-9-23-27-24(11-12-29(22,23)6)30(7)20(15-25(27)32)14-21(38-18(2)35)16-26(30)39-19(3)36/h15,17,21-27,37H,8-14,16H2,1-7H3/t17-,21-,22-,23+,24+,25?,26+,27+,29-,30+/m1/s1
• InChIKey: FJPRIBKXEGNZSL-ZUTDPIESSA-N
• XLogP: 7.23
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 13189277) is [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC2=CC(Br)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(F)(F)C(C)(C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1.

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

The InChIKey is FJPRIBKXEGNZSL-ZUTDPIESSA-N. The full InChI is InChI=1S/C31H47BrF2O5/c1-17(10-13-31(33,34)28(4,5)37)22-8-9-23-27-24(11-12-29(22,23)6)30(7)20(15-25(27)32)14-21(38-18(2)35)16-26(30)39-19(3)36/h15,17,21-27,37H,8-14,16H2,1-7H3/t17-,21-,22-,23+,24+,25?,26+,27+,29-,30+/m1/s1.

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

[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 617.61 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 13189277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).