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

C24H39NO3 — CID 21037945

IUPAC(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(/C=C/CCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H39NO3/c1-5-6-13-24(2,28)14-9-11-20-21-16-18(15-19(21)17-22(20)26)10-7-8-12-23(27)25(3)4/h7,9-11,15,19-22,26,28H,5-6,8,12-14,16-17H2,1-4H3/b10-7+,11-9+/t19-,20+,21-,22+,24-/m0/s1
InChIKeyDWSXEAKPDAZSIX-KKSUEILASA-N
MW389.58 g/mol
LogP4.24
Rot. Bonds10

About (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide (PubChem CID 21037945) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide
PubChem CID21037945
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name(E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(/C=C/CCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H39NO3/c1-5-6-13-24(2,28)14-9-11-20-21-16-18(15-19(21)17-22(20)26)10-7-8-12-23(27)25(3)4/h7,9-11,15,19-22,26,28H,5-6,8,12-14,16-17H2,1-4H3/b10-7+,11-9+/t19-,20+,21-,22+,24-/m0/s1
InChIKeyDWSXEAKPDAZSIX-KKSUEILASA-N
XLogP4.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide (CID 21037945) is (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide is CCCC[C@](C)(O)C/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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide?
The InChIKey is DWSXEAKPDAZSIX-KKSUEILASA-N. The full InChI is InChI=1S/C24H39NO3/c1-5-6-13-24(2,28)14-9-11-20-21-16-18(15-19(21)17-22(20)26)10-7-8-12-23(27)25(3)4/h7,9-11,15,19-22,26,28H,5-6,8,12-14,16-17H2,1-4H3/b10-7+,11-9+/t19-,20+,21-,22+,24-/m0/s1.
What are the key properties of (E)-5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide has a molecular weight of 389.58 g/mol, XLogP of 4.24, 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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpent-4-enamide is sourced from PubChem (CID 21037945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).