(3S,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-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one

C38H55NO6 — CID 44578189

About (3S,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-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one

(3S,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-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one (PubChem CID 44578189) has the molecular formula C38H55NO6 and a molecular weight of 621.86 g/mol. Its IUPAC name is (3S,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-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,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-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one
• PubChem CID: 44578189
• Molecular Formula: C38H55NO6
• Molecular Weight: 621.86 g/mol
• Exact Mass: 621.40
• IUPAC Name: (3S,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-(3,5-dimethoxyphenyl)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(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C38H55NO6/c1-24(17-29-23-38(4,43)36(42)39(29)16-8-9-26-18-31(44-5)22-32(19-26)45-6)33-13-14-34-27(10-7-15-37(33,34)3)11-12-28-20-30(40)21-35(41)25(28)2/h11-12,18-19,22,24,29-30,33-35,40-41,43H,2,7-10,13-17,20-21,23H2,1,3-6H3/b27-11+,28-12-/t24-,29+,30-,33-,34+,35+,37-,38+/m1/s1
• InChIKey: WNRXEQIWUJWRQS-DKEZQWOMSA-N
• XLogP: 6.16
• TPSA: 99.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.86
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S,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-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one (CID 44578189) is (3S,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-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one.

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

The canonical SMILES for (3S,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-(3,5-dimethoxyphenyl)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(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

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

The InChIKey is WNRXEQIWUJWRQS-DKEZQWOMSA-N. The full InChI is InChI=1S/C38H55NO6/c1-24(17-29-23-38(4,43)36(42)39(29)16-8-9-26-18-31(44-5)22-32(19-26)45-6)33-13-14-34-27(10-7-15-37(33,34)3)11-12-28-20-30(40)21-35(41)25(28)2/h11-12,18-19,22,24,29-30,33-35,40-41,43H,2,7-10,13-17,20-21,23H2,1,3-6H3/b27-11+,28-12-/t24-,29+,30-,33-,34+,35+,37-,38+/m1/s1.

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

(3S,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-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one has a molecular weight of 621.86 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,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-(3,5-dimethoxyphenyl)propyl]-3-hydroxy-3-methylpyrrolidin-2-one is sourced from PubChem (CID 44578189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).