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

C26H45NO3 — CID 21038313

IUPAC4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H45NO3/c1-6-7-8-11-22(28)13-14-23-24-16-20(15-21(24)17-25(23)29)10-9-12-26(30)27(18(2)3)19(4)5/h13-15,18-19,21-25,28-29H,6-12,16-17H2,1-5H3/b14-13+/t21-,22-,23+,24-,25+/m0/s1
InChIKeyRHEJCFAAKPFJEA-SVHJFJLZSA-N
MW419.65 g/mol
LogP5.24
Rot. Bonds12

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

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide (PubChem CID 21038313) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide.

Molecular Properties

Compound Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide
PubChem CID21038313
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H45NO3/c1-6-7-8-11-22(28)13-14-23-24-16-20(15-21(24)17-25(23)29)10-9-12-26(30)27(18(2)3)19(4)5/h13-15,18-19,21-25,28-29H,6-12,16-17H2,1-5H3/b14-13+/t21-,22-,23+,24-,25+/m0/s1
InChIKeyRHEJCFAAKPFJEA-SVHJFJLZSA-N
XLogP5.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 55.24
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 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide?
The IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide (CID 21038313) is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide.
What is the SMILES notation for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide?
The canonical SMILES for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide?
The InChIKey is RHEJCFAAKPFJEA-SVHJFJLZSA-N. The full InChI is InChI=1S/C26H45NO3/c1-6-7-8-11-22(28)13-14-23-24-16-20(15-21(24)17-25(23)29)10-9-12-26(30)27(18(2)3)19(4)5/h13-15,18-19,21-25,28-29H,6-12,16-17H2,1-5H3/b14-13+/t21-,22-,23+,24-,25+/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide?
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide has a molecular weight of 419.65 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide is sourced from PubChem (CID 21038313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).