methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C25H36F6O2 — CID 171926853

About methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 171926853) has the molecular formula C25H36F6O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 171926853
• Molecular Formula: C25H36F6O2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.26
• IUPAC Name: methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)C1CC[C@H]2[C@H]3[C@H](CC(F)(F)[C@]12C)C1(C)CCC(F)(F)C[C@H]1CC3(F)F
• InChI: InChI=1S/C25H36F6O2/c1-14(5-8-19(32)33-4)16-6-7-17-20-18(13-25(30,31)22(16,17)3)21(2)9-10-23(26,27)11-15(21)12-24(20,28)29/h14-18,20H,5-13H2,1-4H3/t14-,15+,16?,17+,18+,20+,21?,22-/m1/s1
• InChIKey: VJGKYBYOKFTFHM-XLJGFTLOSA-N
• XLogP: 7.36
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 171926853) is methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1CC[C@H]2[C@H]3[C@H](CC(F)(F)[C@]12C)C1(C)CCC(F)(F)C[C@H]1CC3(F)F.

What is the InChIKey of methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is VJGKYBYOKFTFHM-XLJGFTLOSA-N. The full InChI is InChI=1S/C25H36F6O2/c1-14(5-8-19(32)33-4)16-6-7-17-20-18(13-25(30,31)22(16,17)3)21(2)9-10-23(26,27)11-15(21)12-24(20,28)29/h14-18,20H,5-13H2,1-4H3/t14-,15+,16?,17+,18+,20+,21?,22-/m1/s1.

What are the key properties of methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 482.55 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 171926853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).