[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C29H39BrFNO8 — CID 121368175

About [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 121368175) has the molecular formula C29H39BrFNO8 and a molecular weight of 628.53 g/mol. Its IUPAC name is [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 121368175
• Molecular Formula: C29H39BrFNO8
• Molecular Weight: 628.53 g/mol
• Exact Mass: 627.18
• IUPAC Name: [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H39BrFNO8/c1-15-11-19-18-8-7-16-12-17(33)9-10-26(16,5)28(18,31)20(34)13-27(19,6)29(15,38)21(35)14-39-23(36)22(30)32-24(37)40-25(2,3)4/h9-10,12,15,18-20,22,34,38H,7-8,11,13-14H2,1-6H3,(H,32,37)/t15-,18?,19?,20-,22?,26-,27-,28-,29-/m0/s1
• InChIKey: SHIGNQVOQFKDIS-OWTDRZNMSA-N
• XLogP: 3.69
• TPSA: 139.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 121368175) is [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

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

The canonical SMILES for [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(Br)NC(=O)OC(C)(C)C.

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

The InChIKey is SHIGNQVOQFKDIS-OWTDRZNMSA-N. The full InChI is InChI=1S/C29H39BrFNO8/c1-15-11-19-18-8-7-16-12-17(33)9-10-26(16,5)28(18,31)20(34)13-27(19,6)29(15,38)21(35)14-39-23(36)22(30)32-24(37)40-25(2,3)4/h9-10,12,15,18-20,22,34,38H,7-8,11,13-14H2,1-6H3,(H,32,37)/t15-,18?,19?,20-,22?,26-,27-,28-,29-/m0/s1.

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

[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 628.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 121368175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).