cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C34H43F2NO7 — CID 123712220

About cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 123712220) has the molecular formula C34H43F2NO7 and a molecular weight of 615.71 g/mol. Its IUPAC name is cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 123712220
• Molecular Formula: C34H43F2NO7
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.30
• IUPAC Name: cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CC1C[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)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C(=O)OCC#N
• InChI: InChI=1S/C34H43F2NO7/c1-18-13-21-22-16-24(35)23-15-20(38)8-10-30(23,4)33(22,36)25(39)17-32(21,6)34(18,27(40)42-12-11-37)44-28(41)43-26-14-19-7-9-31(26,5)29(19,2)3/h8,10,15,18-19,21-22,24-26,39H,7,9,12-14,16-17H2,1-6H3/t18?,19-,21-,22-,24-,25-,26+,30-,31+,32-,33?,34+/m0/s1
• InChIKey: MUPVZYNQGDRHMH-WLQNCTMJSA-N
• XLogP: 5.72
• TPSA: 122.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	5.72
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,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 123712220) is cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CC1C[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)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C(=O)OCC#N.

What is the InChIKey of cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is MUPVZYNQGDRHMH-WLQNCTMJSA-N. The full InChI is InChI=1S/C34H43F2NO7/c1-18-13-21-22-16-24(35)23-15-20(38)8-10-30(23,4)33(22,36)25(39)17-32(21,6)34(18,27(40)42-12-11-37)44-28(41)43-26-14-19-7-9-31(26,5)29(19,2)3/h8,10,15,18-19,21-22,24-26,39H,7,9,12-14,16-17H2,1-6H3/t18?,19-,21-,22-,24-,25-,26+,30-,31+,32-,33?,34+/m0/s1.

What are the key properties of cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

cyanomethyl (6S,8S,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 615.71 g/mol, XLogP of 5.72, 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,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 123712220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).