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

C25H37F5O2 — CID 140901452

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

methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 140901452) has the molecular formula C25H37F5O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 140901452
• Molecular Formula: C25H37F5O2
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.27
• IUPAC Name: methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[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)[C@@]1(C)CC[C@H](F)C[C@H]1CC3(F)F
• InChI: InChI=1S/C25H37F5O2/c1-14(5-8-20(31)32-4)17-6-7-18-21-19(13-25(29,30)23(17,18)3)22(2)10-9-16(26)11-15(22)12-24(21,27)28/h14-19,21H,5-13H2,1-4H3/t14-,15+,16+,17?,18+,19+,21+,22+,23-/m1/s1
• InChIKey: MQIHOCQURKLZLH-XLLZWVFVSA-N
• XLogP: 7.06
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 140901452) is methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[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)[C@@]1(C)CC[C@H](F)C[C@H]1CC3(F)F.

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

The InChIKey is MQIHOCQURKLZLH-XLLZWVFVSA-N. The full InChI is InChI=1S/C25H37F5O2/c1-14(5-8-20(31)32-4)17-6-7-18-21-19(13-25(29,30)23(17,18)3)22(2)10-9-16(26)11-15(22)12-24(21,27)28/h14-19,21H,5-13H2,1-4H3/t14-,15+,16+,17?,18+,19+,21+,22+,23-/m1/s1.

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

methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 464.56 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 140901452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).