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

C62H74F4N2O14 — CID 162206639

About cyanomethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 162206639) has the molecular formula C62H74F4N2O14 and a molecular weight of 1147.27 g/mol. Its IUPAC name is cyanomethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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: 162206639
• Molecular Formula: C62H74F4N2O14
• Molecular Weight: 1147.27 g/mol
• Exact Mass: 1146.51
• IUPAC Name: cyanomethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)OCC#N.C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@H]1C[C@@H]2CC[C@H]1C2)C(=O)OCC#N
• InChI: InChI=1S/2C31H37F2NO7/c2*1-16-10-20-21-14-23(32)22-13-19(35)6-7-28(22,2)30(21,33)25(36)15-29(20,3)31(16,26(37)39-9-8-34)41-27(38)40-24-12-17-4-5-18(24)11-17/h2*6-7,13,16-18,20-21,23-25,36H,4-5,9-12,14-15H2,1-3H3/t16-,17+,18-,20+,21+,23+,24-,25+,28+,29+,30+,31+;16-,17-,18+,20+,21+,23+,24+,25+,28+,29+,30+,31+/m11/s1
• InChIKey: ZSGWULJQVBSRNV-IYAFRTQDSA-N
• XLogP: 9.40
• TPSA: 245.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.27
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 162206639) is cyanomethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)OCC#N.C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@H]1C[C@@H]2CC[C@H]1C2)C(=O)OCC#N.

What is the InChIKey of cyanomethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 ZSGWULJQVBSRNV-IYAFRTQDSA-N. The full InChI is InChI=1S/2C31H37F2NO7/c2*1-16-10-20-21-14-23(32)22-13-19(35)6-7-28(22,2)30(21,33)25(36)15-29(20,3)31(16,26(37)39-9-8-34)41-27(38)40-24-12-17-4-5-18(24)11-17/h2*6-7,13,16-18,20-21,23-25,36H,4-5,9-12,14-15H2,1-3H3/t16-,17+,18-,20+,21+,23+,24-,25+,28+,29+,30+,31+;16-,17-,18+,20+,21+,23+,24+,25+,28+,29+,30+,31+/m11/s1.

What are the key properties of cyanomethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 1147.27 g/mol, XLogP of 9.40, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 162206639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).