tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C28H37F3O6 — CID 22815584

About tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate

tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 22815584) has the molecular formula C28H37F3O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 22815584
• Molecular Formula: C28H37F3O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCC(=O)O[C@@]1(C)C[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H37F3O6/c1-8-19(34)36-27(7)12-15-14-11-16(29)20-21(30)17(32)9-10-26(20,6)28(14,31)18(33)13-25(15,5)22(27)23(35)37-24(2,3)4/h9-10,14-16,18,22,33H,8,11-13H2,1-7H3/t14-,15-,16-,18-,22+,25-,26-,27-,28-/m0/s1
• InChIKey: VOHJSMUNHYMSAG-ZYGVWQBQSA-N
• XLogP: 4.88
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 22815584) is tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCC(=O)O[C@@]1(C)C[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is VOHJSMUNHYMSAG-ZYGVWQBQSA-N. The full InChI is InChI=1S/C28H37F3O6/c1-8-19(34)36-27(7)12-15-14-11-16(29)20-21(30)17(32)9-10-26(20,6)28(14,31)18(33)13-25(15,5)22(27)23(35)37-24(2,3)4/h9-10,14-16,18,22,33H,8,11-13H2,1-7H3/t14-,15-,16-,18-,22+,25-,26-,27-,28-/m0/s1.

What are the key properties of tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,8S,9R,10S,11S,13S,14S,16S,17R)-4,6,9-trifluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-16-propanoyloxy-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 22815584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).