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

C23H40N2O3 — CID 21038133

IUPAC3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H40N2O3/c1-4-5-6-7-19(26)8-9-20-21-15-17(14-18(21)16-22(20)27)10-12-24-13-11-23(28)25(2)3/h8-9,14,18-22,24,26-27H,4-7,10-13,15-16H2,1-3H3/b9-8+/t18-,19-,20+,21-,22+/m0/s1
InChIKeyZOOSGXRELULJMO-HYSIHURFSA-N
MW392.58 g/mol
LogP2.89
Rot. Bonds12

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

3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide (PubChem CID 21038133) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide
PubChem CID21038133
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H40N2O3/c1-4-5-6-7-19(26)8-9-20-21-15-17(14-18(21)16-22(20)27)10-12-24-13-11-23(28)25(2)3/h8-9,14,18-22,24,26-27H,4-7,10-13,15-16H2,1-3H3/b9-8+/t18-,19-,20+,21-,22+/m0/s1
InChIKeyZOOSGXRELULJMO-HYSIHURFSA-N
XLogP2.89
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 52.89
H-Bond Donors ≤ 53
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 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide (CID 21038133) is 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide?
The InChIKey is ZOOSGXRELULJMO-HYSIHURFSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-4-5-6-7-19(26)8-9-20-21-15-17(14-18(21)16-22(20)27)10-12-24-13-11-23(28)25(2)3/h8-9,14,18-22,24,26-27H,4-7,10-13,15-16H2,1-3H3/b9-8+/t18-,19-,20+,21-,22+/m0/s1.
What are the key properties of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide?
3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide has a molecular weight of 392.58 g/mol, XLogP of 2.89, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 21038133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).