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

C27H47NO3 — CID 21038537

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(CC)CC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H47NO3/c1-5-8-11-20(4)16-23(29)14-15-24-25-18-21(17-22(25)19-26(24)30)12-9-10-13-27(31)28(6-2)7-3/h14-15,17,20,22-26,29-30H,5-13,16,18-19H2,1-4H3/b15-14+/t20-,22+,23-,24-,25+,26-/m1/s1
InChIKeyCRYMIFYRSRZAKC-RSYHVWIVSA-N
MW433.68 g/mol
LogP5.49
Rot. Bonds14

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

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide (PubChem CID 21038537) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
PubChem CID21038537
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(CC)CC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H47NO3/c1-5-8-11-20(4)16-23(29)14-15-24-25-18-21(17-22(25)19-26(24)30)12-9-10-13-27(31)28(6-2)7-3/h14-15,17,20,22-26,29-30H,5-13,16,18-19H2,1-4H3/b15-14+/t20-,22+,23-,24-,25+,26-/m1/s1
InChIKeyCRYMIFYRSRZAKC-RSYHVWIVSA-N
XLogP5.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 55.49
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,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide (CID 21038537) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide is CCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(CC)CC)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
The InChIKey is CRYMIFYRSRZAKC-RSYHVWIVSA-N. The full InChI is InChI=1S/C27H47NO3/c1-5-8-11-20(4)16-23(29)14-15-24-25-18-21(17-22(25)19-26(24)30)12-9-10-13-27(31)28(6-2)7-3/h14-15,17,20,22-26,29-30H,5-13,16,18-19H2,1-4H3/b15-14+/t20-,22+,23-,24-,25+,26-/m1/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide has a molecular weight of 433.68 g/mol, XLogP of 5.49, 14 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,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide is sourced from PubChem (CID 21038537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).