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

C25H35NO3 — CID 21038686

IUPAC5-[(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
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@](C)(O)c3ccccc3)[C@H]2C1
InChIInChI=1S/C25H35NO3/c1-25(29,20-10-5-4-6-11-20)14-13-21-22-16-18(15-19(22)17-23(21)27)9-7-8-12-24(28)26(2)3/h4-6,10-11,13-15,19,21-23,27,29H,7-9,12,16-17H2,1-3H3/b14-13+/t19-,21+,22-,23+,25-/m0/s1
InChIKeyIOZHXPVFRARZEJ-PAYIURGASA-N
MW397.56 g/mol
LogP4.04
Rot. Bonds8

About 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

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 (PubChem CID 21038686) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID21038686
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name5-[(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
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@](C)(O)c3ccccc3)[C@H]2C1
InChIInChI=1S/C25H35NO3/c1-25(29,20-10-5-4-6-11-20)14-13-21-22-16-18(15-19(22)17-23(21)27)9-7-8-12-24(28)26(2)3/h4-6,10-11,13-15,19,21-23,27,29H,7-9,12,16-17H2,1-3H3/b14-13+/t19-,21+,22-,23+,25-/m0/s1
InChIKeyIOZHXPVFRARZEJ-PAYIURGASA-N
XLogP4.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@](C)(O)c3ccccc3)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is IOZHXPVFRARZEJ-PAYIURGASA-N. The full InChI is InChI=1S/C25H35NO3/c1-25(29,20-10-5-4-6-11-20)14-13-21-22-16-18(15-19(22)17-23(21)27)9-7-8-12-24(28)26(2)3/h4-6,10-11,13-15,19,21-23,27,29H,7-9,12,16-17H2,1-3H3/b14-13+/t19-,21+,22-,23+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 397.56 g/mol, XLogP of 4.04, 8 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-[(E,3S)-3-hydroxy-3-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21038686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).