cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C29H37F2NO7 — CID 67319936

About cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 67319936) has the molecular formula C29H37F2NO7 and a molecular weight of 549.61 g/mol. Its IUPAC name is cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 67319936
• Molecular Formula: C29H37F2NO7
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.25
• IUPAC Name: cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)OCC(C)(C)C)C(=O)OCC#N
• InChI: InChI=1S/C29H37F2NO7/c1-16-11-18-19-13-21(30)20-12-17(33)7-8-26(20,5)28(19,31)22(34)14-27(18,6)29(16,23(35)37-10-9-32)39-24(36)38-15-25(2,3)4/h7-8,12,16,18-19,21-22,34H,10-11,13-15H2,1-6H3/t16-,18+,19+,21+,22+,26+,27+,28?,29-/m1/s1
• InChIKey: WXETVIYJXRGOMP-BHCLSHLFSA-N
• XLogP: 4.56
• TPSA: 122.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 67319936) is cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)OCC(C)(C)C)C(=O)OCC#N.

What is the InChIKey of cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is WXETVIYJXRGOMP-BHCLSHLFSA-N. The full InChI is InChI=1S/C29H37F2NO7/c1-16-11-18-19-13-21(30)20-12-17(33)7-8-26(20,5)28(19,31)22(34)14-27(18,6)29(16,23(35)37-10-9-32)39-24(36)38-15-25(2,3)4/h7-8,12,16,18-19,21-22,34H,10-11,13-15H2,1-6H3/t16-,18+,19+,21+,22+,26+,27+,28?,29-/m1/s1.

What are the key properties of cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 549.61 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 67319936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).