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

C30H39F2NO7 — CID 67319463

About cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2-ethylbutoxycarbonyloxy)-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-ethylbutoxycarbonyloxy)-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 67319463) has the molecular formula C30H39F2NO7 and a molecular weight of 563.64 g/mol. Its IUPAC name is cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2-ethylbutoxycarbonyloxy)-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-ethylbutoxycarbonyloxy)-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: 67319463
• Molecular Formula: C30H39F2NO7
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.27
• IUPAC Name: cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2-ethylbutoxycarbonyloxy)-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: CCC(CC)COC(=O)O[C@@]1(C(=O)OCC#N)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C30H39F2NO7/c1-6-18(7-2)16-39-26(37)40-30(25(36)38-11-10-33)17(3)12-20-21-14-23(31)22-13-19(34)8-9-27(22,4)29(21,32)24(35)15-28(20,30)5/h8-9,13,17-18,20-21,23-24,35H,6-7,11-12,14-16H2,1-5H3/t17-,20+,21+,23+,24+,27+,28+,29?,30-/m1/s1
• InChIKey: HKXPHQNWAAMVBK-KQEPZULISA-N
• XLogP: 4.95
• TPSA: 122.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	4.95
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-ethylbutoxycarbonyloxy)-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-ethylbutoxycarbonyloxy)-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 67319463) is cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2-ethylbutoxycarbonyloxy)-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-ethylbutoxycarbonyloxy)-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-ethylbutoxycarbonyloxy)-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 CCC(CC)COC(=O)O[C@@]1(C(=O)OCC#N)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2-ethylbutoxycarbonyloxy)-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 HKXPHQNWAAMVBK-KQEPZULISA-N. The full InChI is InChI=1S/C30H39F2NO7/c1-6-18(7-2)16-39-26(37)40-30(25(36)38-11-10-33)17(3)12-20-21-14-23(31)22-13-19(34)8-9-27(22,4)29(21,32)24(35)15-28(20,30)5/h8-9,13,17-18,20-21,23-24,35H,6-7,11-12,14-16H2,1-5H3/t17-,20+,21+,23+,24+,27+,28+,29?,30-/m1/s1.

What are the key properties of cyanomethyl (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2-ethylbutoxycarbonyloxy)-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-ethylbutoxycarbonyloxy)-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 563.64 g/mol, XLogP of 4.95, 7 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-ethylbutoxycarbonyloxy)-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 67319463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).