5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

C26H37NO3 — CID 91237420

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@](C)(O)Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C26H37NO3/c1-26(30,18-19-9-5-4-6-10-19)14-13-22-23-16-20(15-21(23)17-24(22)28)11-7-8-12-25(29)27(2)3/h4-6,9-10,13-15,21-24,28,30H,7-8,11-12,16-18H2,1-3H3/t21-,22+,23-,24+,26-/m0/s1
InChIKeyDFCCFWSYYJDEGL-YBTKJZEMSA-N
MW411.59 g/mol
LogP4.13
Rot. Bonds9

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 91237420) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID91237420
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@](C)(O)Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C26H37NO3/c1-26(30,18-19-9-5-4-6-10-19)14-13-22-23-16-20(15-21(23)17-24(22)28)11-7-8-12-25(29)27(2)3/h4-6,9-10,13-15,21-24,28,30H,7-8,11-12,16-18H2,1-3H3/t21-,22+,23-,24+,26-/m0/s1
InChIKeyDFCCFWSYYJDEGL-YBTKJZEMSA-N
XLogP4.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-3-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038686
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbut-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91588494
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038586
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 90807214
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyl-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91314136
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-3-methyl-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039108
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91349310
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038734
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)buta-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91390705
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038695
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038739
5-[(3aS,5R,6R,6aS)-6-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 90711141

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 91237420) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@](C)(O)Cc3ccccc3)[C@H]2C1.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is DFCCFWSYYJDEGL-YBTKJZEMSA-N. The full InChI is InChI=1S/C26H37NO3/c1-26(30,18-19-9-5-4-6-10-19)14-13-22-23-16-20(15-21(23)17-24(22)28)11-7-8-12-25(29)27(2)3/h4-6,9-10,13-15,21-24,28,30H,7-8,11-12,16-18H2,1-3H3/t21-,22+,23-,24+,26-/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 411.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 91237420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).