(4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C46H59F9N2O4 — CID 87824643

About (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 87824643) has the molecular formula C46H59F9N2O4 and a molecular weight of 874.97 g/mol. Its IUPAC name is (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
• PubChem CID: 87824643
• Molecular Formula: C46H59F9N2O4
• Molecular Weight: 874.97 g/mol
• Exact Mass: 874.43
• IUPAC Name: (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
• SMILES: C[C@H]1[C@@H](c2ccccc2)N(C(=O)C(CCCCCCCCC[C@H]2C[C@@]3(C)C(CC[C@@H]3O)C3CCc4cc(O)ccc4C32)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1C
• InChI: InChI=1S/C46H59F9N2O4/c1-28-39(29-14-12-9-13-15-29)57(41(61)56(28)3)40(60)30(24-25-43(47,48)44(49,50)45(51,52)46(53,54)55)16-10-7-5-4-6-8-11-17-32-27-42(2)36(22-23-37(42)59)35-20-18-31-26-33(58)19-21-34(31)38(32)35/h9,12-15,19,21,26,28,30,32,35-39,58-59H,4-8,10-11,16-18,20,22-25,27H2,1-3H3/t28-,30?,32-,35?,36?,37-,38?,39-,42-/m0/s1
• InChIKey: DETDCBRWKGCTQA-UHVQOTKSSA-N
• XLogP: 12.23
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.97
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?

The IUPAC name of (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 87824643) is (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

What is the SMILES notation for (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?

The canonical SMILES for (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)N(C(=O)C(CCCCCCCCC[C@H]2C[C@@]3(C)C(CC[C@@H]3O)C3CCc4cc(O)ccc4C32)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1C.

What is the InChIKey of (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?

The InChIKey is DETDCBRWKGCTQA-UHVQOTKSSA-N. The full InChI is InChI=1S/C46H59F9N2O4/c1-28-39(29-14-12-9-13-15-29)57(41(61)56(28)3)40(60)30(24-25-43(47,48)44(49,50)45(51,52)46(53,54)55)16-10-7-5-4-6-8-11-17-32-27-42(2)36(22-23-37(42)59)35-20-18-31-26-33(58)19-21-34(31)38(32)35/h9,12-15,19,21,26,28,30,32,35-39,58-59H,4-8,10-11,16-18,20,22-25,27H2,1-3H3/t28-,30?,32-,35?,36?,37-,38?,39-,42-/m0/s1.

What are the key properties of (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?

(4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 874.97 g/mol, XLogP of 12.23, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-[(2R)-11-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 87824643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).