(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide

C25H41NO3 — CID 21037928

IUPAC(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(/C=C/CCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO3/c1-5-6-9-18(2)14-21(27)12-13-22-23-16-19(15-20(23)17-24(22)28)10-7-8-11-25(29)26(3)4/h7,10,12-13,15,18,20-24,27-28H,5-6,8-9,11,14,16-17H2,1-4H3/b10-7+,13-12+/t18-,20-,21+,22+,23-,24+/m0/s1
InChIKeyOJOXFMGANPPQOY-VUKOIDPMSA-N
MW403.61 g/mol
LogP4.49
Rot. Bonds11

About (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide

(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide (PubChem CID 21037928) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide.

Molecular Properties

Compound Name(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide
PubChem CID21037928
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(/C=C/CCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO3/c1-5-6-9-18(2)14-21(27)12-13-22-23-16-19(15-20(23)17-24(22)28)10-7-8-11-25(29)26(3)4/h7,10,12-13,15,18,20-24,27-28H,5-6,8-9,11,14,16-17H2,1-4H3/b10-7+,13-12+/t18-,20-,21+,22+,23-,24+/m0/s1
InChIKeyOJOXFMGANPPQOY-VUKOIDPMSA-N
XLogP4.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide?
The IUPAC name of (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide (CID 21037928) is (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide.
What is the SMILES notation for (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide?
The canonical SMILES for (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(/C=C/CCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide?
The InChIKey is OJOXFMGANPPQOY-VUKOIDPMSA-N. The full InChI is InChI=1S/C25H41NO3/c1-5-6-9-18(2)14-21(27)12-13-22-23-16-19(15-20(23)17-24(22)28)10-7-8-11-25(29)26(3)4/h7,10,12-13,15,18,20-24,27-28H,5-6,8-9,11,14,16-17H2,1-4H3/b10-7+,13-12+/t18-,20-,21+,22+,23-,24+/m0/s1.
What are the key properties of (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide?
(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide has a molecular weight of 403.61 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide is sourced from PubChem (CID 21037928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).