cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C36H35ClFNO8 — CID 70825110

About cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 70825110) has the molecular formula C36H35ClFNO8 and a molecular weight of 664.13 g/mol. Its IUPAC name is cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-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 (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 70825110
• Molecular Formula: C36H35ClFNO8
• Molecular Weight: 664.13 g/mol
• Exact Mass: 663.20
• IUPAC Name: cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-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]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccc(Oc2ccc(O)c(Cl)c2)cc1)C(=O)OCC#N
• InChI: InChI=1S/C36H35ClFNO8/c1-20-16-27-26-10-6-22-17-23(40)12-13-33(22,2)35(26,38)30(42)19-34(27,3)36(20,32(44)45-15-14-39)47-31(43)21-4-7-24(8-5-21)46-25-9-11-29(41)28(37)18-25/h4-5,7-9,11-13,17-18,20,26-27,30,41-42H,6,10,15-16,19H2,1-3H3/t20-,26+,27+,30+,33+,34+,35+,36+/m1/s1
• InChIKey: RICYGMFJODUBTM-AXEZELNGSA-N
• XLogP: 6.42
• TPSA: 143.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.13
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-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 (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 70825110) is cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-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 (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-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 (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-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]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccc(Oc2ccc(O)c(Cl)c2)cc1)C(=O)OCC#N.

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

The InChIKey is RICYGMFJODUBTM-AXEZELNGSA-N. The full InChI is InChI=1S/C36H35ClFNO8/c1-20-16-27-26-10-6-22-17-23(40)12-13-33(22,2)35(26,38)30(42)19-34(27,3)36(20,32(44)45-15-14-39)47-31(43)21-4-7-24(8-5-21)46-25-9-11-29(41)28(37)18-25/h4-5,7-9,11-13,17-18,20,26-27,30,41-42H,6,10,15-16,19H2,1-3H3/t20-,26+,27+,30+,33+,34+,35+,36+/m1/s1.

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

cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-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 664.13 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (8S,9R,10S,11S,13S,14S,16R,17R)-17-[4-(3-chloro-4-hydroxyphenoxy)benzoyl]oxy-9-fluoro-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 70825110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).