(3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one

C37H53NO4 — CID 25232144

About (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one

(3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one (PubChem CID 25232144) has the molecular formula C37H53NO4 and a molecular weight of 575.83 g/mol. Its IUPAC name is (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one
• PubChem CID: 25232144
• Molecular Formula: C37H53NO4
• Molecular Weight: 575.83 g/mol
• Exact Mass: 575.40
• IUPAC Name: (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](O)(CCC)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C37H53NO4/c1-5-18-37(42)24-30(38(35(37)41)20-17-27-10-7-6-8-11-27)21-25(2)32-15-16-33-28(12-9-19-36(32,33)4)13-14-29-22-31(39)23-34(40)26(29)3/h6-8,10-11,13-14,25,30-34,39-40,42H,3,5,9,12,15-24H2,1-2,4H3/b28-13+,29-14-/t25-,30+,31-,32-,33+,34+,36-,37-/m1/s1
• InChIKey: JBHYPVPZDADOST-PRZKTBMNSA-N
• XLogP: 6.53
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.83
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one?

The IUPAC name of (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one (CID 25232144) is (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one.

What is the SMILES notation for (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one?

The canonical SMILES for (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](O)(CCC)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one?

The InChIKey is JBHYPVPZDADOST-PRZKTBMNSA-N. The full InChI is InChI=1S/C37H53NO4/c1-5-18-37(42)24-30(38(35(37)41)20-17-27-10-7-6-8-11-27)21-25(2)32-15-16-33-28(12-9-19-36(32,33)4)13-14-29-22-31(39)23-34(40)26(29)3/h6-8,10-11,13-14,25,30-34,39-40,42H,3,5,9,12,15-24H2,1-2,4H3/b28-13+,29-14-/t25-,30+,31-,32-,33+,34+,36-,37-/m1/s1.

What are the key properties of (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one?

(3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one has a molecular weight of 575.83 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,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]-3-hydroxy-1-(2-phenylethyl)-3-propylpyrrolidin-2-one is sourced from PubChem (CID 25232144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).