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

C23H37NO3 — CID 21037927

IUPAC(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide
SMILESCCCCC[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/C23H37NO3/c1-4-5-6-10-19(25)12-13-20-21-15-17(14-18(21)16-22(20)26)9-7-8-11-23(27)24(2)3/h7,9,12-14,18-22,25-26H,4-6,8,10-11,15-16H2,1-3H3/b9-7+,13-12+/t18-,19-,20+,21-,22+/m0/s1
InChIKeyRPNAUQRUZXZKJU-JDBQOOFJSA-N
MW375.55 g/mol
LogP3.85
Rot. Bonds10

About (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-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)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide (PubChem CID 21037927) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-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)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide
PubChem CID21037927
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide
SMILESCCCCC[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/C23H37NO3/c1-4-5-6-10-19(25)12-13-20-21-15-17(14-18(21)16-22(20)26)9-7-8-11-23(27)24(2)3/h7,9,12-14,18-22,25-26H,4-6,8,10-11,15-16H2,1-3H3/b9-7+,13-12+/t18-,19-,20+,21-,22+/m0/s1
InChIKeyRPNAUQRUZXZKJU-JDBQOOFJSA-N
XLogP3.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 53.85
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 (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-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)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide (CID 21037927) is (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-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)-3-hydroxyoct-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)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide is CCCCC[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)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide?
The InChIKey is RPNAUQRUZXZKJU-JDBQOOFJSA-N. The full InChI is InChI=1S/C23H37NO3/c1-4-5-6-10-19(25)12-13-20-21-15-17(14-18(21)16-22(20)26)9-7-8-11-23(27)24(2)3/h7,9,12-14,18-22,25-26H,4-6,8,10-11,15-16H2,1-3H3/b9-7+,13-12+/t18-,19-,20+,21-,22+/m0/s1.
What are the key properties of (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-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)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide has a molecular weight of 375.55 g/mol, XLogP of 3.85, 10 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)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide is sourced from PubChem (CID 21037927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).