(3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one

C38H49F6NO4 — CID 44578202

About (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one

(3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one (PubChem CID 44578202) has the molecular formula C38H49F6NO4 and a molecular weight of 697.80 g/mol. Its IUPAC name is (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one
• PubChem CID: 44578202
• Molecular Formula: C38H49F6NO4
• Molecular Weight: 697.80 g/mol
• Exact Mass: 697.36
• IUPAC Name: (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4CCCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C38H49F6NO4/c1-22(31-11-12-32-25(8-5-13-35(31,32)3)9-10-26-18-30(46)20-33(47)23(26)2)15-29-21-36(4,49)34(48)45(29)14-6-7-24-16-27(37(39,40)41)19-28(17-24)38(42,43)44/h9-10,16-17,19,22,29-33,46-47,49H,2,5-8,11-15,18,20-21H2,1,3-4H3/b25-9+,26-10-/t22-,29-,30-,31-,32+,33+,35-,36-/m1/s1
• InChIKey: OZRAZTKUIDOXHG-MXEXLVEKSA-N
• XLogP: 8.18
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.80
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one?

The IUPAC name of (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one (CID 44578202) is (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one.

What is the SMILES notation for (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one?

The canonical SMILES for (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4CCCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one?

The InChIKey is OZRAZTKUIDOXHG-MXEXLVEKSA-N. The full InChI is InChI=1S/C38H49F6NO4/c1-22(31-11-12-32-25(8-5-13-35(31,32)3)9-10-26-18-30(46)20-33(47)23(26)2)15-29-21-36(4,49)34(48)45(29)14-6-7-24-16-27(37(39,40)41)19-28(17-24)38(42,43)44/h9-10,16-17,19,22,29-33,46-47,49H,2,5-8,11-15,18,20-21H2,1,3-4H3/b25-9+,26-10-/t22-,29-,30-,31-,32+,33+,35-,36-/m1/s1.

What are the key properties of (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one?

(3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one has a molecular weight of 697.80 g/mol, XLogP of 8.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-3-hydroxy-3-methylpyrrolidin-2-one is sourced from PubChem (CID 44578202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).