[2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C27H31BrF2O8 — CID 146636392

About [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 146636392) has the molecular formula C27H31BrF2O8 and a molecular weight of 601.44 g/mol. Its IUPAC name is [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• PubChem CID: 146636392
• Molecular Formula: C27H31BrF2O8
• Molecular Weight: 601.44 g/mol
• Exact Mass: 600.12
• IUPAC Name: [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C
• InChI: InChI=1S/C27H31BrF2O8/c1-13(31)36-12-22(35)26(38-15(3)33)7-6-16-17-8-20(29)18-9-21(34)19(28)10-25(18,5)27(17,30)23(37-14(2)32)11-24(16,26)4/h9-10,16-17,20,23H,6-8,11-12H2,1-5H3/t16-,17-,20+,23-,24-,25-,26-,27-/m0/s1
• InChIKey: NDULVWUUDLJJEO-FEIQQFMTSA-N
• XLogP: 4.03
• TPSA: 113.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 146636392) is [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C.

What is the InChIKey of [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The InChIKey is NDULVWUUDLJJEO-FEIQQFMTSA-N. The full InChI is InChI=1S/C27H31BrF2O8/c1-13(31)36-12-22(35)26(38-15(3)33)7-6-16-17-8-20(29)18-9-21(34)19(28)10-25(18,5)27(17,30)23(37-14(2)32)11-24(16,26)4/h9-10,16-17,20,23H,6-8,11-12H2,1-5H3/t16-,17-,20+,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

[2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 601.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-11,17-diacetyloxy-2-bromo-6,9-difluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 146636392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).