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

C36H35F2NO6 — CID 59601620

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

cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 59601620) has the molecular formula C36H35F2NO6 and a molecular weight of 615.67 g/mol. Its IUPAC name is cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 59601620
• Molecular Formula: C36H35F2NO6
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.24
• IUPAC Name: cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Cc5ccccc5)cc4)(C(=O)OCC#N)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C36H35F2NO6/c1-33-14-12-25(40)19-28(33)29(37)20-27-26-13-15-35(32(43)44-17-16-39,34(26,2)21-30(41)36(27,33)38)45-31(42)24-10-8-23(9-11-24)18-22-6-4-3-5-7-22/h3-12,14,19,26-27,29-30,41H,13,15,17-18,20-21H2,1-2H3/t26-,27-,29-,30-,33-,34-,35-,36-/m0/s1
• InChIKey: CKHJUJORYCODRL-KHCQMPPWSA-N
• XLogP: 5.56
• TPSA: 113.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 59601620) is cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

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

The canonical SMILES for cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC[C@](OC(=O)c4ccc(Cc5ccccc5)cc4)(C(=O)OCC#N)[C@@]3(C)C[C@H](O)[C@@]12F.

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

The InChIKey is CKHJUJORYCODRL-KHCQMPPWSA-N. The full InChI is InChI=1S/C36H35F2NO6/c1-33-14-12-25(40)19-28(33)29(37)20-27-26-13-15-35(32(43)44-17-16-39,34(26,2)21-30(41)36(27,33)38)45-31(42)24-10-8-23(9-11-24)18-22-6-4-3-5-7-22/h3-12,14,19,26-27,29-30,41H,13,15,17-18,20-21H2,1-2H3/t26-,27-,29-,30-,33-,34-,35-,36-/m0/s1.

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

cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 615.67 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 59601620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).