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-(2-hydroxyethyl)pentanamide

C25H43NO4 — CID 21038458

IUPAC5-[(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-(2-hydroxyethyl)pentanamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCO)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO4/c1-3-4-7-18(2)14-21(28)10-11-22-23-16-19(15-20(23)17-24(22)29)8-5-6-9-25(30)26-12-13-27/h10-11,15,18,20-24,27-29H,3-9,12-14,16-17H2,1-2H3,(H,26,30)/b11-10+/t18-,20-,21+,22+,23-,24+/m0/s1
InChIKeyZKLZVSSWHIIOIM-BTAIVKMCSA-N
MW421.62 g/mol
LogP3.73
Rot. Bonds14

About 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-(2-hydroxyethyl)pentanamide

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-(2-hydroxyethyl)pentanamide (PubChem CID 21038458) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is 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-(2-hydroxyethyl)pentanamide.

Molecular Properties

Compound Name5-[(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-(2-hydroxyethyl)pentanamide
PubChem CID21038458
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name5-[(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-(2-hydroxyethyl)pentanamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCO)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO4/c1-3-4-7-18(2)14-21(28)10-11-22-23-16-19(15-20(23)17-24(22)29)8-5-6-9-25(30)26-12-13-27/h10-11,15,18,20-24,27-29H,3-9,12-14,16-17H2,1-2H3,(H,26,30)/b11-10+/t18-,20-,21+,22+,23-,24+/m0/s1
InChIKeyZKLZVSSWHIIOIM-BTAIVKMCSA-N
XLogP3.73
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.62
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide?
The IUPAC name of 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-(2-hydroxyethyl)pentanamide (CID 21038458) is 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-(2-hydroxyethyl)pentanamide.
What is the SMILES notation for 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-(2-hydroxyethyl)pentanamide?
The canonical SMILES for 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-(2-hydroxyethyl)pentanamide is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCO)=C[C@H]2C[C@H]1O.
What is the InChIKey of 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-(2-hydroxyethyl)pentanamide?
The InChIKey is ZKLZVSSWHIIOIM-BTAIVKMCSA-N. The full InChI is InChI=1S/C25H43NO4/c1-3-4-7-18(2)14-21(28)10-11-22-23-16-19(15-20(23)17-24(22)29)8-5-6-9-25(30)26-12-13-27/h10-11,15,18,20-24,27-29H,3-9,12-14,16-17H2,1-2H3,(H,26,30)/b11-10+/t18-,20-,21+,22+,23-,24+/m0/s1.
What are the key properties of 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-(2-hydroxyethyl)pentanamide?
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-(2-hydroxyethyl)pentanamide has a molecular weight of 421.62 g/mol, XLogP of 3.73, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-hydroxyethyl)pentanamide is sourced from PubChem (CID 21038458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).