(4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one

C36H51NO6 — CID 25195269

About (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one

(4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one (PubChem CID 25195269) has the molecular formula C36H51NO6 and a molecular weight of 593.81 g/mol. Its IUPAC name is (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one
• PubChem CID: 25195269
• Molecular Formula: C36H51NO6
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.37
• IUPAC Name: (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4N(Cc5cc(OC)cc(OC)c5)C(=O)C[C@]4(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C36H51NO6/c1-22(14-33-36(4,41)20-34(40)37(33)21-24-15-28(42-5)19-29(16-24)43-6)30-11-12-31-25(8-7-13-35(30,31)3)9-10-26-17-27(38)18-32(39)23(26)2/h9-10,15-16,19,22,27,30-33,38-39,41H,2,7-8,11-14,17-18,20-21H2,1,3-6H3/b25-9+,26-10-/t22-,27-,30-,31+,32+,33+,35-,36+/m1/s1
• InChIKey: DTIDDILNJXDIJC-NSNFRRAJSA-N
• XLogP: 5.72
• TPSA: 99.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one?

The IUPAC name of (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one (CID 25195269) is (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one.

What is the SMILES notation for (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one?

The canonical SMILES for (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4N(Cc5cc(OC)cc(OC)c5)C(=O)C[C@]4(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one?

The InChIKey is DTIDDILNJXDIJC-NSNFRRAJSA-N. The full InChI is InChI=1S/C36H51NO6/c1-22(14-33-36(4,41)20-34(40)37(33)21-24-15-28(42-5)19-29(16-24)43-6)30-11-12-31-25(8-7-13-35(30,31)3)9-10-26-17-27(38)18-32(39)23(26)2/h9-10,15-16,19,22,27,30-33,38-39,41H,2,7-8,11-14,17-18,20-21H2,1,3-6H3/b25-9+,26-10-/t22-,27-,30-,31+,32+,33+,35-,36+/m1/s1.

What are the key properties of (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one?

(4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one has a molecular weight of 593.81 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-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-[(3,5-dimethoxyphenyl)methyl]-4-hydroxy-4-methylpyrrolidin-2-one is sourced from PubChem (CID 25195269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).