cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C32H41F2NO7 — CID 90835275

About cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 90835275) has the molecular formula C32H41F2NO7 and a molecular weight of 589.68 g/mol. Its IUPAC name is cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 90835275
• Molecular Formula: C32H41F2NO7
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.29
• IUPAC Name: cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCC1CCC(OC(=O)O[C@]2(C(=O)OCC#N)[C@H](C)C[C@H]3[C@@H]4CC(F)=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)CC1
• InChI: InChI=1S/C32H41F2NO7/c1-5-19-6-8-21(9-7-19)41-28(39)42-32(27(38)40-13-12-35)18(2)14-22-23-16-25(33)24-15-20(36)10-11-29(24,3)31(23,34)26(37)17-30(22,32)4/h10-11,18-19,21-23,26,37H,5-9,13-17H2,1-4H3/t18-,19?,21?,22+,23+,26+,29+,30+,31+,32+/m1/s1
• InChIKey: DIOAFAKTEADXGI-ICTWYXIXSA-N
• XLogP: 5.83
• TPSA: 122.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 90835275) is cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

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

The canonical SMILES for cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCC1CCC(OC(=O)O[C@]2(C(=O)OCC#N)[C@H](C)C[C@H]3[C@@H]4CC(F)=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)CC1.

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

The InChIKey is DIOAFAKTEADXGI-ICTWYXIXSA-N. The full InChI is InChI=1S/C32H41F2NO7/c1-5-19-6-8-21(9-7-19)41-28(39)42-32(27(38)40-13-12-35)18(2)14-22-23-16-25(33)24-15-20(36)10-11-29(24,3)31(23,34)26(37)17-30(22,32)4/h10-11,18-19,21-23,26,37H,5-9,13-17H2,1-4H3/t18-,19?,21?,22+,23+,26+,29+,30+,31+,32+/m1/s1.

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

cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 589.68 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-ethylcyclohexyl)oxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 90835275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).